6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

C15H24O3 — CID 177485044

IUPAC6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)C1C=C[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11?,12?,14-,15+/m0/s1
InChIKeyQJOWFYQIUZMPRY-CXTZMWEQSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds4

About 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one (PubChem CID 177485044) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
PubChem CID177485044
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)C1C=C[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11?,12?,14-,15+/m0/s1
InChIKeyQJOWFYQIUZMPRY-CXTZMWEQSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one with MolForge

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Related Compounds

(6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14287397
(6S)-6-[(1R,4R,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14287399
6-[(1R,4S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 154790885
(6S)-6-[(1R,4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14287400
(6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14633004
CID 171374936
CID 171374936
5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol
CID 130152102
(1S,3R,6S,7S,8S,11R,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 163021456
(3S,7R,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 163045651
6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
CID 15858385
dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate
CID 15063821
(3R,4R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 15894664

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
The IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one (CID 177485044) is 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one.
What is the SMILES notation for 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
The canonical SMILES for 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one is CC(C)=CC(=O)CC(C)C1C=C[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
The InChIKey is QJOWFYQIUZMPRY-CXTZMWEQSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11?,12?,14-,15+/m0/s1.
What are the key properties of 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one has a molecular weight of 252.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 177485044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).