(5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one

C15H24O3 — CID 138980964

IUPAC(5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CC[C@H](C/C=C(\C)CCO)[C@](C)(CO)C1=O
InChIInChI=1S/C15H24O3/c1-11(8-9-16)4-6-13-7-5-12(2)14(18)15(13,3)10-17/h4-5,13,16-17H,6-10H2,1-3H3/b11-4+/t13-,15-/m0/s1
InChIKeyZVXBKUCVCRCUDN-LABLSJRYSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds5

About (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one

(5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one (PubChem CID 138980964) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one
PubChem CID138980964
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CC[C@H](C/C=C(\C)CCO)[C@](C)(CO)C1=O
InChIInChI=1S/C15H24O3/c1-11(8-9-16)4-6-13-7-5-12(2)14(18)15(13,3)10-17/h4-5,13,16-17H,6-10H2,1-3H3/b11-4+/t13-,15-/m0/s1
InChIKeyZVXBKUCVCRCUDN-LABLSJRYSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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'}

Analyze (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

Crocusatin C
CID 11105753
Aculene D
CID 146672910
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
Litseaverticillol H
CID 6478030
(2E,6E,10S,11S)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 145964955
(2E,6E,11S)-11-(hydroxymethyl)-4,4,7-trimethylcycloundeca-2,6-dien-1-one
CID 145973903
(2E,6E,11R)-11-(hydroxymethyl)-4,4,7-trimethylcycloundeca-2,6-dien-1-one
CID 145976027
(2E,6E,10R,11R)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 145978017
(2E,6E,10S,11R)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 11241848
Penienone
CID 10798969
Aculene E
CID 156581458
Truncatenone
CID 170988528

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one (CID 138980964) is (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one is CC1=CC[C@H](C/C=C(\C)CCO)[C@](C)(CO)C1=O.
What is the InChIKey of (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one?
The InChIKey is ZVXBKUCVCRCUDN-LABLSJRYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(8-9-16)4-6-13-7-5-12(2)14(18)15(13,3)10-17/h4-5,13,16-17H,6-10H2,1-3H3/b11-4+/t13-,15-/m0/s1.
What are the key properties of (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one?
(5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-2-enyl]-2,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 138980964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).