(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C15H26O3 — CID 142240619

IUPAC(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1C[C@@H](O)CC(=O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C15H26O3/c1-10(2)6-5-7-11(3)15-13(17)8-12(16)9-14(15)18-4/h7,10,12,14-16H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
InChIKeyZVSXSOUPULDASL-HRYNPVEISA-N
MW254.37 g/mol
LogP2.72
Rot. Bonds5

About (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 142240619) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID142240619
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1C[C@@H](O)CC(=O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C15H26O3/c1-10(2)6-5-7-11(3)15-13(17)8-12(16)9-14(15)18-4/h7,10,12,14-16H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
InChIKeyZVSXSOUPULDASL-HRYNPVEISA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 22661148
[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium
CID 163890593
5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde
CID 173179052
2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 22661153
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
CID 72695693
[7-ethyl-5-methoxy-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-yl] benzoate
CID 23523045
[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate
CID 91349859
2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
CID 101184082
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
4-[(E)-6-methylhept-2-en-2-yl]cyclohexa-1,5-dien-1-amine
CID 143311445
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71315304
[10,13-dimethyl-17-[(E)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167996248

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 142240619) is (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is CO[C@@H]1C[C@@H](O)CC(=O)[C@H]1/C(C)=C/CCC(C)C.
What is the InChIKey of (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is ZVSXSOUPULDASL-HRYNPVEISA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)6-5-7-11(3)15-13(17)8-12(16)9-14(15)18-4/h7,10,12,14-16H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1.
What are the key properties of (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 142240619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).