(6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one

C15H26O3 — CID 139586090

IUPAC(6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC1
InChIInChI=1S/C15H26O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h9,11-12,14,17-18H,5-8H2,1-4H3/t11-,12+,14+/m1/s1
InChIKeyKOOTZWUPIKLCIN-DYEKYZERSA-N
MW254.37 g/mol
LogP2.46
Rot. Bonds5

About (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one

(6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 139586090) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID139586090
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC1
InChIInChI=1S/C15H26O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h9,11-12,14,17-18H,5-8H2,1-4H3/t11-,12+,14+/m1/s1
InChIKeyKOOTZWUPIKLCIN-DYEKYZERSA-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 (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

9-Epiblumenol B
CID 14135401
Bisacurone
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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
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
Npc111520
CID 14135402
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
5-(1,2-Dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 73120805
3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
3-epi-Perforenone A
CID 639667

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one (CID 139586090) is (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one is CC1=CC(=O)[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC1.
What is the InChIKey of (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is KOOTZWUPIKLCIN-DYEKYZERSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h9,11-12,14,17-18H,5-8H2,1-4H3/t11-,12+,14+/m1/s1.
What are the key properties of (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one?
(6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-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 (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 139586090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).