2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol

C20H34O3 — CID 162916486

IUPAC2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
SMILESC=C1C(O)CC2C(C)(C)CCCC2(C)C1CCC(=CCO)CO
InChIInChI=1S/C20H34O3/c1-14-16(7-6-15(13-22)8-11-21)20(4)10-5-9-19(2,3)18(20)12-17(14)23/h8,16-18,21-23H,1,5-7,9-13H2,2-4H3
InChIKeyGIUXOAFXCLSKSL-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.45
Rot. Bonds5

About 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol

2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol (PubChem CID 162916486) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
PubChem CID162916486
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
SMILESC=C1C(O)CC2C(C)(C)CCCC2(C)C1CCC(=CCO)CO
InChIInChI=1S/C20H34O3/c1-14-16(7-6-15(13-22)8-11-21)20(4)10-5-9-19(2,3)18(20)12-17(14)23/h8,16-18,21-23H,1,5-7,9-13H2,2-4H3
InChIKeyGIUXOAFXCLSKSL-UHFFFAOYSA-N
XLogP3.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
(2S,4R,4aS,8aR)-4a,8,8-trimethyl-3-methylidene-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 163095284
[(2R,4R,4aS,8aS)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 101268810
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 74333098
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]butane-1,4-diol
CID 72725977
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163022787
(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
CID 100933185
4-(hydroxymethyl)-8-(5-hydroxy-3-methylpent-3-enyl)-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
CID 75069287
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246
3-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]oxolan-2-one
CID 75022103
4a,8,8-trimethyl-4-[(3-methylfuran-2-yl)methyl]-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 162896368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol?
The IUPAC name of 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol (CID 162916486) is 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol?
The canonical SMILES for 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol is C=C1C(O)CC2C(C)(C)CCCC2(C)C1CCC(=CCO)CO.
What is the InChIKey of 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol?
The InChIKey is GIUXOAFXCLSKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-14-16(7-6-15(13-22)8-11-21)20(4)10-5-9-19(2,3)18(20)12-17(14)23/h8,16-18,21-23H,1,5-7,9-13H2,2-4H3.
What are the key properties of 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol?
2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 162916486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).