(1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol

C25H42O2 — CID 163114452

IUPAC(1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol
SMILESC=C1[C@H]2CC[C@@](C)(O)[C@H]2C[C@@]2(C)CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C25H42O2/c1-16(2)8-7-9-17(3)19-10-12-24(5)15-22-20(11-13-25(22,6)27)18(4)23(26)14-21(19)24/h8,17,19-23,26-27H,4,7,9-15H2,1-3,5-6H3/t17-,19+,20+,21-,22-,23-,24+,25+/m0/s1
InChIKeyVJXQNKJJJZPJGN-UYBITDLHSA-N
MW374.61 g/mol
LogP5.89
Rot. Bonds4

About (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol

(1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol (PubChem CID 163114452) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol.

Molecular Properties

Compound Name(1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol
PubChem CID163114452
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol
SMILESC=C1[C@H]2CC[C@@](C)(O)[C@H]2C[C@@]2(C)CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C25H42O2/c1-16(2)8-7-9-17(3)19-10-12-24(5)15-22-20(11-13-25(22,6)27)18(4)23(26)14-21(19)24/h8,17,19-23,26-27H,4,7,9-15H2,1-3,5-6H3/t17-,19+,20+,21-,22-,23-,24+,25+/m0/s1
InChIKeyVJXQNKJJJZPJGN-UYBITDLHSA-N
XLogP5.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol?
The IUPAC name of (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol (CID 163114452) is (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol.
What is the SMILES notation for (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol?
The canonical SMILES for (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol is C=C1[C@H]2CC[C@@](C)(O)[C@H]2C[C@@]2(C)CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol?
The InChIKey is VJXQNKJJJZPJGN-UYBITDLHSA-N. The full InChI is InChI=1S/C25H42O2/c1-16(2)8-7-9-17(3)19-10-12-24(5)15-22-20(11-13-25(22,6)27)18(4)23(26)14-21(19)24/h8,17,19-23,26-27H,4,7,9-15H2,1-3,5-6H3/t17-,19+,20+,21-,22-,23-,24+,25+/m0/s1.
What are the key properties of (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol?
(1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol has a molecular weight of 374.61 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S,9S,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenetricyclo[9.3.0.03,7]tetradecane-4,9-diol is sourced from PubChem (CID 163114452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).