(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one

C24H40O3 — CID 134149961

IUPAC(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one
SMILESCC[C@H](C)C(=O)[C@@H]1C(=O)[C@@](C)(O)[C@@H](CC=C(C)C)C[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C24H40O3/c1-9-18(6)21(25)20-22(26)24(8,27)19(13-12-17(4)5)15-23(20,7)14-10-11-16(2)3/h11-12,18-20,27H,9-10,13-15H2,1-8H3/t18-,19-,20+,23+,24-/m0/s1
InChIKeyRYLFKWDBVOTJDY-OMDOPDFPSA-N
MW376.58 g/mol
LogP5.67
Rot. Bonds8

About (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one

(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one (PubChem CID 134149961) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one
PubChem CID134149961
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one
SMILESCC[C@H](C)C(=O)[C@@H]1C(=O)[C@@](C)(O)[C@@H](CC=C(C)C)C[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C24H40O3/c1-9-18(6)21(25)20-22(26)24(8,27)19(13-12-17(4)5)15-23(20,7)14-10-11-16(2)3/h11-12,18-20,27H,9-10,13-15H2,1-8H3/t18-,19-,20+,23+,24-/m0/s1
InChIKeyRYLFKWDBVOTJDY-OMDOPDFPSA-N
XLogP5.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one?
The IUPAC name of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one (CID 134149961) is (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one?
The canonical SMILES for (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one is CC[C@H](C)C(=O)[C@@H]1C(=O)[C@@](C)(O)[C@@H](CC=C(C)C)C[C@@]1(C)CCC=C(C)C.
What is the InChIKey of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one?
The InChIKey is RYLFKWDBVOTJDY-OMDOPDFPSA-N. The full InChI is InChI=1S/C24H40O3/c1-9-18(6)21(25)20-22(26)24(8,27)19(13-12-17(4)5)15-23(20,7)14-10-11-16(2)3/h11-12,18-20,27H,9-10,13-15H2,1-8H3/t18-,19-,20+,23+,24-/m0/s1.
What are the key properties of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one?
(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one has a molecular weight of 376.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one is sourced from PubChem (CID 134149961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).