(1S,3R,6S,7S,10S)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

• ChemBase ID: 204212
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: [C@@]123O[C@@]1(CC[C@@H]1[C@@H](C2C(=CC3)C)OC(=O)[C@H]1C)C
• Canonical SMILES: CC1=CC[C@@]23C1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(O2)C)C
• InChI: InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11?,12-,14+,15-/m0/s1
• InChIKey: CBRKCJOSZHRKFH-YDXINYKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,7S,10S)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one
• IUPAC Traditional name: (1S,3R,6S,7S,10S)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one

Database IDs

• PubChem SID: 164260122
• PubChem CID: 16401084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0300198
• LogD (pH = 7.4): 2.0300198
• Log P: 2.0300198
• Molar Refractivity: 66.9873 cm^3
• Polarizability: 26.66545 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds