[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

C21H34O2 — CID 162892483

IUPAC[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
SMILESC=CC1(C)OC1(C)CC1C(=C)CCC2C(C)(CO)CCCC12C
InChIInChI=1S/C21H34O2/c1-7-20(5)21(6,23-20)13-16-15(2)9-10-17-18(3,14-22)11-8-12-19(16,17)4/h7,16-17,22H,1-2,8-14H2,3-6H3
InChIKeyOZJJJPUSDBTSNJ-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.88
Rot. Bonds4

About [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol (PubChem CID 162892483) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol.

Molecular Properties

Compound Name[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
PubChem CID162892483
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
SMILESC=CC1(C)OC1(C)CC1C(=C)CCC2C(C)(CO)CCCC12C
InChIInChI=1S/C21H34O2/c1-7-20(5)21(6,23-20)13-16-15(2)9-10-17-18(3,14-22)11-8-12-19(16,17)4/h7,16-17,22H,1-2,8-14H2,3-6H3
InChIKeyOZJJJPUSDBTSNJ-UHFFFAOYSA-N
XLogP4.88
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol 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 [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The IUPAC name of [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol (CID 162892483) is [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol.
What is the SMILES notation for [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The canonical SMILES for [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol is C=CC1(C)OC1(C)CC1C(=C)CCC2C(C)(CO)CCCC12C.
What is the InChIKey of [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The InChIKey is OZJJJPUSDBTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-7-20(5)21(6,23-20)13-16-15(2)9-10-17-18(3,14-22)11-8-12-19(16,17)4/h7,16-17,22H,1-2,8-14H2,3-6H3.
What are the key properties of [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol has a molecular weight of 318.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol is sourced from PubChem (CID 162892483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).