1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol

C25H42O2 — CID 85259021

IUPAC1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol
SMILESC=C1CCC2C(C)(CC(O)C3C(C)(C)CCCC32C)C1CCC(C)=CCO
InChIInChI=1S/C25H42O2/c1-17(12-15-26)8-10-19-18(2)9-11-21-24(5)14-7-13-23(3,4)22(24)20(27)16-25(19,21)6/h12,19-22,26-27H,2,7-11,13-16H2,1,3-6H3
InChIKeyWJTRDGPQMBTDGG-UHFFFAOYSA-N
MW374.61 g/mol
LogP5.89
Rot. Bonds4

About 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol

1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol (PubChem CID 85259021) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol.

Molecular Properties

Compound Name1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol
PubChem CID85259021
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol
SMILESC=C1CCC2C(C)(CC(O)C3C(C)(C)CCCC32C)C1CCC(C)=CCO
InChIInChI=1S/C25H42O2/c1-17(12-15-26)8-10-19-18(2)9-11-21-24(5)14-7-13-23(3,4)22(24)20(27)16-25(19,21)6/h12,19-22,26-27H,2,7-11,13-16H2,1,3-6H3
InChIKeyWJTRDGPQMBTDGG-UHFFFAOYSA-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 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol?
The IUPAC name of 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol (CID 85259021) is 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol.
What is the SMILES notation for 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol?
The canonical SMILES for 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol is C=C1CCC2C(C)(CC(O)C3C(C)(C)CCCC32C)C1CCC(C)=CCO.
What is the InChIKey of 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol?
The InChIKey is WJTRDGPQMBTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-17(12-15-26)8-10-19-18(2)9-11-21-24(5)14-7-13-23(3,4)22(24)20(27)16-25(19,21)6/h12,19-22,26-27H,2,7-11,13-16H2,1,3-6H3.
What are the key properties of 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol?
1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol 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 1-(5-hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol is sourced from PubChem (CID 85259021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).