ChemSpider 2D Image | (2R,4a'S,7'R,7a'R,9a'R)-6',7'-Dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid | C15H16O5

(2R,4a'S,7'R,7a'R,9a'R)-6',7'-Dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID21269996

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,4a'S,7'R,7a'R,9a'R)-6',7'-Dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid [ACD/IUPAC Name]
Spiro[oxirane-2,4'(3'H)-pentaleno[1,6a-c]pyran]-9'-carboxylic acid, 1',7',7'a,9'a-tetrahydro-6',7'-dimethyl-3'-oxo-, (2R,4a'S,7'R,7a'R,9a'R)- [ACD/Index Name]
31501-48-1 [RN]
Antibiotic PA-132
arenaemycin E
Arenemycine
Pentalenolactone
Spiro(oxirane-2,1'(2H)-pentaleno(1,6a-c)pyran)-5'-carboxylic acid, 4',4'a,6'a,7'-tetrahydro-7',8'-dimethyl-2'-oxo-, (1'R-(1'-α,4'a-α,6'a-β,7'-α,9'aS*))-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 136036 [DBID]
PA-132 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 204.7±23.6 °C
Index of Refraction: 1.618
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.53
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 193.7±5.0 cm3

Click to predict properties on the Chemicalize site


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