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

C15H24O3 — CID 162965196

IUPAC(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)CC1=O
InChIInChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15-/m1/s1
InChIKeyPJTUFUCFUDAEPU-HZYUJGRASA-N
MW252.35 g/mol
LogP2.38
Rot. Bonds4

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

(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 162965196) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID162965196
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)CC1=O
InChIInChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15-/m1/s1
InChIKeyPJTUFUCFUDAEPU-HZYUJGRASA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
(+)-Hernandulcin
CID 125608
(S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one
CID 12736466
(6R)-dehydrovomifoliol
CID 688494
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one, (S)-
CID 10313290
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
6-(2-Hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one
CID 12051505
Sedanonic acid
CID 12367058
3-Hydroxybisabola-1,10-dien-9-one
CID 14633004

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one (CID 162965196) is (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one is CC1=CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)CC1=O.
What is the InChIKey of (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is PJTUFUCFUDAEPU-HZYUJGRASA-N. The full InChI is InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15-/m1/s1.
What are the key properties of (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one?
(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162965196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).