(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

C13H20O4 — CID 10988388

IUPAC(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](O)/C=C/[C@@]1(O)C(CO)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13+/m0/s1
InChIKeyUGAGXSNJVTWRDT-WXPRWSNTSA-N
MW240.30 g/mol
LogP0.57
Rot. Bonds3

About (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 10988388) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID10988388
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](O)/C=C/[C@@]1(O)C(CO)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13+/m0/s1
InChIKeyUGAGXSNJVTWRDT-WXPRWSNTSA-N
XLogP0.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dehydrovomifoliol
CID 688492
Vomifoliol, (+)-
CID 5280462
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
9-Epiblumenol B
CID 14135401
Abscisic aldehyde, (+)-
CID 5282224
Nigellic acid
CID 131751913
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
3-Oxo-alpha-ionol
CID 5370052
Abscisic alcohol
CID 5282225
7'-Hydroxyabscisic acid
CID 15694667

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (CID 10988388) is (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is C[C@H](O)/C=C/[C@@]1(O)C(CO)=CC(=O)CC1(C)C.
What is the InChIKey of (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is UGAGXSNJVTWRDT-WXPRWSNTSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13+/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).