(6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

C15H24O2 — CID 162935391

IUPAC(6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@H](C)CC/C=C(\C)CO)CC1
InChIInChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9,13-14,16H,4,6-8,10H2,1-3H3/b12-5+/t13-,14+/m1/s1
InChIKeyFVWXOTXIQKDBTG-KYYFYTAESA-N
MW236.35 g/mol
LogP3.27
Rot. Bonds5

About (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

(6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 162935391) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID162935391
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@H](C)CC/C=C(\C)CO)CC1
InChIInChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9,13-14,16H,4,6-8,10H2,1-3H3/b12-5+/t13-,14+/m1/s1
InChIKeyFVWXOTXIQKDBTG-KYYFYTAESA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
15-Hydroxyretin-4-one
CID 5289090
3-Oxo-alpha-ionol
CID 5370052
(6R,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one
CID 13857510
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541
4-Oxo-beta-ionol
CID 6430464
(4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15939501
2-Cyclohexen-1-one, 4-hydroxy-3-methyl-6-(1-methylethyl)-, trans-
CID 22215384
(4R)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 636972
(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 637129

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 162935391) is (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is CC1=CC(=O)[C@H]([C@H](C)CC/C=C(\C)CO)CC1.
What is the InChIKey of (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is FVWXOTXIQKDBTG-KYYFYTAESA-N. The full InChI is InChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9,13-14,16H,4,6-8,10H2,1-3H3/b12-5+/t13-,14+/m1/s1.
What are the key properties of (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
(6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162935391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).