(1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one

C25H38O2 — CID 139589865

IUPAC(1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)C(C)=CC[C@@H]12
InChIInChI=1S/C25H38O2/c1-16(2)8-7-9-17(3)19-12-13-24(5)14-21-23(18(4)10-11-20(19)24)22(26)15-25(21,6)27/h7-10,17,19-21,23,27H,11-15H2,1-6H3/b9-7-,18-10?/t17-,19+,20-,21-,23+,24+,25+/m0/s1
InChIKeyPNRUVGYCBDDNBW-RENLWNAWSA-N
MW370.58 g/mol
LogP5.87
Rot. Bonds3

About (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one

(1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one (PubChem CID 139589865) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one.

Molecular Properties

Compound Name(1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one
PubChem CID139589865
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)C(C)=CC[C@@H]12
InChIInChI=1S/C25H38O2/c1-16(2)8-7-9-17(3)19-12-13-24(5)14-21-23(18(4)10-11-20(19)24)22(26)15-25(21,6)27/h7-10,17,19-21,23,27H,11-15H2,1-6H3/b9-7-,18-10?/t17-,19+,20-,21-,23+,24+,25+/m0/s1
InChIKeyPNRUVGYCBDDNBW-RENLWNAWSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 55.87
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,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one?
The IUPAC name of (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one (CID 139589865) is (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one.
What is the SMILES notation for (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one?
The canonical SMILES for (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one is CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)C(C)=CC[C@@H]12.
What is the InChIKey of (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one?
The InChIKey is PNRUVGYCBDDNBW-RENLWNAWSA-N. The full InChI is InChI=1S/C25H38O2/c1-16(2)8-7-9-17(3)19-12-13-24(5)14-21-23(18(4)10-11-20(19)24)22(26)15-25(21,6)27/h7-10,17,19-21,23,27H,11-15H2,1-6H3/b9-7-,18-10?/t17-,19+,20-,21-,23+,24+,25+/m0/s1.
What are the key properties of (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one?
(1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one has a molecular weight of 370.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-one is sourced from PubChem (CID 139589865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).