2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

C20H34O3 — CID 162985716

IUPAC2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESCC1CCC2(C)C(CO)=CCCC2C1(C)CCC(=CCO)CO
InChIInChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3
InChIKeyFEWVAJCWRYTWOP-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.45
Rot. Bonds6

About 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 162985716) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID162985716
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESCC1CCC2(C)C(CO)=CCCC2C1(C)CCC(=CCO)CO
InChIInChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3
InChIKeyFEWVAJCWRYTWOP-UHFFFAOYSA-N
XLogP3.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol with MolForge

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Related Compounds

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beta-Nootkatol
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(-)-Drimenol
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1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)-
CID 15586712
Labd-13-ene-8,15-diol
CID 5471228
Physordin
CID 46873722
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CID 443475
Artemisinic alcohol
CID 15983960
Neoabietinol
CID 443476
(3beta,9beta)-7-Drimene-3,11,12-triol
CID 14433069
(13E)-Labda-7,13-dien-15-ol
CID 639636

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (CID 162985716) is 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is CC1CCC2(C)C(CO)=CCCC2C1(C)CCC(=CCO)CO.
What is the InChIKey of 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is FEWVAJCWRYTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3.
What are the key properties of 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 162985716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).