(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

• ChemBase ID: 305418
• Molecular Formular: C31H50O3
• Molecular Mass: 470.7269
• Monoisotopic Mass: 470.37599546
• SMILES: C1[C@@H](C([C@]23[C@@H](C1)[C@]1([C@@H](C=C2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)OC)C)C)CO3)(C)C)O
• Canonical SMILES: COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@H]3CC[C@@H](C2(C)C)O)OC1)C)C)(C)C
• InChI: InChI=1S/C31H50O3/c1-21(10-9-15-26(2,3)33-8)22-13-16-29(7)23-14-17-31-24(11-12-25(32)27(31,4)5)30(23,20-34-31)19-18-28(22,29)6/h9,14-15,17,21-25,32H,10-13,16,18-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30+,31-/m1/s1
• InChIKey: VQRZZBXVRJGWRS-VHZLPNKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-16-ol
• IUPAC Traditional name: (1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-16-ol
• Synonyms: 5,19-Epoxy-25-methoxycucurbita-6,23-dien-3-ol

Database IDs

• CAS Number: 81910-39-6

CALCULATED PROPERTIES

• Acid pKa: 14.621235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.121059
• LogD (pH = 7.4): 6.121059
• Log P: 6.121059
• Molar Refractivity: 141.3395 cm^3
• Polarizability: 55.717422 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder