(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol

C25H42O2 — CID 163098599

IUPAC(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol
SMILESC=C(C[C@@H](O)CC(C)C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C25H42O2/c1-16(2)13-19(26)14-18(4)20-9-11-24(5)15-21-17(3)7-8-23(21)25(6,27)12-10-22(20)24/h7,16,19-23,26-27H,4,8-15H2,1-3,5-6H3/t19-,20-,21+,22-,23-,24+,25+/m0/s1
InChIKeyZTTPPDZFKVLMFX-YCHLROQCSA-N
MW374.61 g/mol
LogP5.89
Rot. Bonds5

About (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol

(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol (PubChem CID 163098599) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol.

Molecular Properties

Compound Name(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol
PubChem CID163098599
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol
SMILESC=C(C[C@@H](O)CC(C)C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C25H42O2/c1-16(2)13-19(26)14-18(4)20-9-11-24(5)15-21-17(3)7-8-23(21)25(6,27)12-10-22(20)24/h7,16,19-23,26-27H,4,8-15H2,1-3,5-6H3/t19-,20-,21+,22-,23-,24+,25+/m0/s1
InChIKeyZTTPPDZFKVLMFX-YCHLROQCSA-N
XLogP5.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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'}

Analyze (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol?
The IUPAC name of (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol (CID 163098599) is (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol.
What is the SMILES notation for (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol?
The canonical SMILES for (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol is C=C(C[C@@H](O)CC(C)C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol?
The InChIKey is ZTTPPDZFKVLMFX-YCHLROQCSA-N. The full InChI is InChI=1S/C25H42O2/c1-16(2)13-19(26)14-18(4)20-9-11-24(5)15-21-17(3)7-8-23(21)25(6,27)12-10-22(20)24/h7,16,19-23,26-27H,4,8-15H2,1-3,5-6H3/t19-,20-,21+,22-,23-,24+,25+/m0/s1.
What are the key properties of (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol?
(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol has a molecular weight of 374.61 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol is sourced from PubChem (CID 163098599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).