7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one

C20H30O2 — CID 162996742

IUPAC7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one
SMILESC=CC(C)=CCC1C(=C)C(=O)CC2C(C)(C)C(O)CCC12C
InChIInChI=1S/C20H30O2/c1-7-13(2)8-9-15-14(3)16(21)12-17-19(4,5)18(22)10-11-20(15,17)6/h7-8,15,17-18,22H,1,3,9-12H2,2,4-6H3
InChIKeyHLOCMMHCYCJIHS-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.46
Rot. Bonds3

About 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one

7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 162996742) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID162996742
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one
SMILESC=CC(C)=CCC1C(=C)C(=O)CC2C(C)(C)C(O)CCC12C
InChIInChI=1S/C20H30O2/c1-7-13(2)8-9-15-14(3)16(21)12-17-19(4,5)18(22)10-11-20(15,17)6/h7-8,15,17-18,22H,1,3,9-12H2,2,4-6H3
InChIKeyHLOCMMHCYCJIHS-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one (CID 162996742) is 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one is C=CC(C)=CCC1C(=C)C(=O)CC2C(C)(C)C(O)CCC12C.
What is the InChIKey of 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is HLOCMMHCYCJIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-7-13(2)8-9-15-14(3)16(21)12-17-19(4,5)18(22)10-11-20(15,17)6/h7-8,15,17-18,22H,1,3,9-12H2,2,4-6H3.
What are the key properties of 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 162996742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).