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

C23H38O3 — CID 132594785

IUPAC(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one
SMILESCC(C)=CCC[C@]1(C)C[C@H](CC=C(C)C)[C@](C)(O)C(=O)[C@H]1C(=O)C(C)C
InChIInChI=1S/C23H38O3/c1-15(2)10-9-13-22(7)14-18(12-11-16(3)4)23(8,26)21(25)19(22)20(24)17(5)6/h10-11,17-19,26H,9,12-14H2,1-8H3/t18-,19+,22+,23-/m0/s1
InChIKeyBJOJGRRRDZLIFP-CSGUBPAMSA-N
MW362.55 g/mol
LogP5.28
Rot. Bonds7

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

(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one (PubChem CID 132594785) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one
PubChem CID132594785
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one
SMILESCC(C)=CCC[C@]1(C)C[C@H](CC=C(C)C)[C@](C)(O)C(=O)[C@H]1C(=O)C(C)C
InChIInChI=1S/C23H38O3/c1-15(2)10-9-13-22(7)14-18(12-11-16(3)4)23(8,26)21(25)19(22)20(24)17(5)6/h10-11,17-19,26H,9,12-14H2,1-8H3/t18-,19+,22+,23-/m0/s1
InChIKeyBJOJGRRRDZLIFP-CSGUBPAMSA-N
XLogP5.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.28
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-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one?
The IUPAC name of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one (CID 132594785) is (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one?
The canonical SMILES for (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one is CC(C)=CCC[C@]1(C)C[C@H](CC=C(C)C)[C@](C)(O)C(=O)[C@H]1C(=O)C(C)C.
What is the InChIKey of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one?
The InChIKey is BJOJGRRRDZLIFP-CSGUBPAMSA-N. The full InChI is InChI=1S/C23H38O3/c1-15(2)10-9-13-22(7)14-18(12-11-16(3)4)23(8,26)21(25)19(22)20(24)17(5)6/h10-11,17-19,26H,9,12-14H2,1-8H3/t18-,19+,22+,23-/m0/s1.
What are the key properties of (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one?
(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one has a molecular weight of 362.55 g/mol, XLogP of 5.28, 7 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-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one is sourced from PubChem (CID 132594785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).