5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

C20H34O3 — CID 71168128

IUPAC5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESCCC1C(C2CCC(O)C2(C)C)CC=C2CC(O)CCC21CO
InChIInChI=1S/C20H34O3/c1-4-16-15(17-7-8-18(23)19(17,2)3)6-5-13-11-14(22)9-10-20(13,16)12-21/h5,14-18,21-23H,4,6-12H2,1-3H3
InChIKeyIALHCWNZSWTUPB-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.28
Rot. Bonds3

About 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (PubChem CID 71168128) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
PubChem CID71168128
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESCCC1C(C2CCC(O)C2(C)C)CC=C2CC(O)CCC21CO
InChIInChI=1S/C20H34O3/c1-4-16-15(17-7-8-18(23)19(17,2)3)6-5-13-11-14(22)9-10-20(13,16)12-21/h5,14-18,21-23H,4,6-12H2,1-3H3
InChIKeyIALHCWNZSWTUPB-UHFFFAOYSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57143334
(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130375246
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556
(3S,8S,9S,10R,13R,14S,17S)-10-ethyl-13,17-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130184540
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141089759
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (CID 71168128) is 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is CCC1C(C2CCC(O)C2(C)C)CC=C2CC(O)CCC21CO.
What is the InChIKey of 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The InChIKey is IALHCWNZSWTUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-4-16-15(17-7-8-18(23)19(17,2)3)6-5-13-11-14(22)9-10-20(13,16)12-21/h5,14-18,21-23H,4,6-12H2,1-3H3.
What are the key properties of 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol has a molecular weight of 322.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 71168128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).