(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-3-one

• ChemBase ID: 305595
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1CC([C@H]2[C@](C1)([C@@H]1C(=CC2)C(=O)O[C@H]1O)C)(C)C
• Canonical SMILES: O[C@@H]1OC(=O)C2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C
• InChI: InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11,13,17H,4,6-8H2,1-3H3/t10-,11+,13+,15-/m0/s1
• InChIKey: SNBMCLVOVBJJOU-MDHDOXDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-3-one
• IUPAC Traditional name: (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-1H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-3-one
• Synonyms: Dendocarbin A

Database IDs

• CAS Number: 350986-74-2

CALCULATED PROPERTIES

• Acid pKa: 11.9345875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.974631
• LogD (pH = 7.4): 2.9746184
• Log P: 2.974631
• Molar Refractivity: 68.7108 cm^3
• Polarizability: 27.317253 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder