2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one

C24H42O3 — CID 90792447

IUPAC2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one
SMILESCCCCCCC(C)(C)C1CC=C([C@@H]2C[C@H](O)CC[C@H]2CCCO)C(=O)C1
InChIInChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h13,18-20,22,25-26H,4-12,14-17H2,1-3H3/t18-,19?,20-,22-/m1/s1
InChIKeyUIRACPXFOMEYAV-YNVZICNDSA-N
MW378.60 g/mol
LogP5.44
Rot. Bonds10

About 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one

2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one (PubChem CID 90792447) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one
PubChem CID90792447
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one
SMILESCCCCCCC(C)(C)C1CC=C([C@@H]2C[C@H](O)CC[C@H]2CCCO)C(=O)C1
InChIInChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h13,18-20,22,25-26H,4-12,14-17H2,1-3H3/t18-,19?,20-,22-/m1/s1
InChIKeyUIRACPXFOMEYAV-YNVZICNDSA-N
XLogP5.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one with MolForge

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Related Compounds

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CID 92871
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CID 158755
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one
CID 1775252
1-((3S,10R,13S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-ethanone
CID 10358293
Isopetasol
CID 11746594
3-Hydroxypregn-16-en-20-one
CID 537186
Momordenol
CID 85724901
Lucialdehyde C
CID 10366713
Nardosinanol G
CID 24854649
9-Oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol
CID 23255012
Argutosine B
CID 46930873
Petasol
CID 5275907

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one (CID 90792447) is 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one is CCCCCCC(C)(C)C1CC=C([C@@H]2C[C@H](O)CC[C@H]2CCCO)C(=O)C1.
What is the InChIKey of 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
The InChIKey is UIRACPXFOMEYAV-YNVZICNDSA-N. The full InChI is InChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h13,18-20,22,25-26H,4-12,14-17H2,1-3H3/t18-,19?,20-,22-/m1/s1.
What are the key properties of 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one has a molecular weight of 378.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 90792447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).