(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one

C25H36O2 — CID 46705455

IUPAC(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12
InChIInChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3/b8-6-,19-9-/t17-,20+,21+,22-,24?,25+/m0/s1
InChIKeyGUXDHNIKRQCWIE-WMZUYDDLSA-N
MW368.56 g/mol
LogP5.65
Rot. Bonds4

About (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one

(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one (PubChem CID 46705455) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one.

Molecular Properties

Compound Name(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
PubChem CID46705455
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12
InChIInChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3/b8-6-,19-9-/t17-,20+,21+,22-,24?,25+/m0/s1
InChIKeyGUXDHNIKRQCWIE-WMZUYDDLSA-N
XLogP5.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
The IUPAC name of (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one (CID 46705455) is (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one.
What is the SMILES notation for (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
The canonical SMILES for (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one is CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12.
What is the InChIKey of (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
The InChIKey is GUXDHNIKRQCWIE-WMZUYDDLSA-N. The full InChI is InChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3/b8-6-,19-9-/t17-,20+,21+,22-,24?,25+/m0/s1.
What are the key properties of (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one has a molecular weight of 368.56 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one is sourced from PubChem (CID 46705455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).