(5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one

C15H26O3 — CID 139587949

IUPAC(5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC1=O
InChIInChI=1S/C15H26O3/c1-10(6-8-14(17)15(3,4)18)12-7-5-11(2)13(16)9-12/h5,10,12,14,17-18H,6-9H2,1-4H3/t10-,12+,14+/m1/s1
InChIKeyVNBYKHYGJHIDKK-OSMZGAPFSA-N
MW254.37 g/mol
LogP2.46
Rot. Bonds5

About (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one

(5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 139587949) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID139587949
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC1=O
InChIInChI=1S/C15H26O3/c1-10(6-8-14(17)15(3,4)18)12-7-5-11(2)13(16)9-12/h5,10,12,14,17-18H,6-9H2,1-4H3/t10-,12+,14+/m1/s1
InChIKeyVNBYKHYGJHIDKK-OSMZGAPFSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bisacurone
CID 14287397
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one
CID 539964
(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 46211177
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
CID 73810597
5-(1,2-Dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 73120805
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
(11S)-Nootkatone-11,12-diol
CID 15601439
(4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 23583100
(4R)-4-[(3R)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 156011196
Incarvilone A
CID 70686503
4-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 17747181

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one (CID 139587949) is (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one is CC1=CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC1=O.
What is the InChIKey of (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is VNBYKHYGJHIDKK-OSMZGAPFSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(6-8-14(17)15(3,4)18)12-7-5-11(2)13(16)9-12/h5,10,12,14,17-18H,6-9H2,1-4H3/t10-,12+,14+/m1/s1.
What are the key properties of (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one?
(5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 139587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).