(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

C13H20O4 — CID 101458721

IUPAC(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(O)CO
InChIInChI=1S/C13H20O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-6,10,14-15,17H,7-8H2,1-3H3/b5-4+/t10?,13-/m1/s1
InChIKeyCNLCQYMRNGWEJB-WNTBFVHQSA-N
MW240.30 g/mol
LogP0.57
Rot. Bonds3

About (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 101458721) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID101458721
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(O)CO
InChIInChI=1S/C13H20O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-6,10,14-15,17H,7-8H2,1-3H3/b5-4+/t10?,13-/m1/s1
InChIKeyCNLCQYMRNGWEJB-WNTBFVHQSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (CID 101458721) is (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(O)CO.
What is the InChIKey of (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is CNLCQYMRNGWEJB-WNTBFVHQSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-6,10,14-15,17H,7-8H2,1-3H3/b5-4+/t10?,13-/m1/s1.
What are the key properties of (4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-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-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 101458721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).