6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile

C20H33NO2 — CID 123157217

IUPAC6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile
SMILESCC(O)CCC1(CO)CCCC2C1CCC1(C)C(C#N)CCC21
InChIInChI=1S/C20H33NO2/c1-14(23)7-11-20(13-22)9-3-4-16-17-6-5-15(12-21)19(17,2)10-8-18(16)20/h14-18,22-23H,3-11,13H2,1-2H3
InChIKeyBPAGQNFKXXOTAJ-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.89
Rot. Bonds4

About 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile

6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile (PubChem CID 123157217) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile.

Molecular Properties

Compound Name6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile
PubChem CID123157217
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile
SMILESCC(O)CCC1(CO)CCCC2C1CCC1(C)C(C#N)CCC21
InChIInChI=1S/C20H33NO2/c1-14(23)7-11-20(13-22)9-3-4-16-17-6-5-15(12-21)19(17,2)10-8-18(16)20/h14-18,22-23H,3-11,13H2,1-2H3
InChIKeyBPAGQNFKXXOTAJ-UHFFFAOYSA-N
XLogP3.89
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile with MolForge

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Related Compounds

4-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;methanol
CID 144778678
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 118490416
(3S,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 102247197
(3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 161421938
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 129180970
(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 10756731
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3R)-17-cyano-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanolate;methane;rubidium(1+)
CID 145316205
3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 123189455
10,13-dimethyl-2-(trifluoromethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 144778560
(6S,8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91417096

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile?
The IUPAC name of 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile (CID 123157217) is 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile.
What is the SMILES notation for 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile?
The canonical SMILES for 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile is CC(O)CCC1(CO)CCCC2C1CCC1(C)C(C#N)CCC21.
What is the InChIKey of 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile?
The InChIKey is BPAGQNFKXXOTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-14(23)7-11-20(13-22)9-3-4-16-17-6-5-15(12-21)19(17,2)10-8-18(16)20/h14-18,22-23H,3-11,13H2,1-2H3.
What are the key properties of 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile?
6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile has a molecular weight of 319.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybutyl)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carbonitrile is sourced from PubChem (CID 123157217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).