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

C14H22O4 — CID 11777083

IUPAC(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(CO)CO)[C@@](C)(CO)CCC1=O
InChIInChI=1S/C14H22O4/c1-10-12(4-3-11(7-15)8-16)14(2,9-17)6-5-13(10)18/h3-4,11,15-17H,5-9H2,1-2H3/b4-3+/t14-/m1/s1
InChIKeyMTWDYUCJCXTURD-RDFMZFSFSA-N
MW254.33 g/mol
LogP0.82
Rot. Bonds5

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

(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one (PubChem CID 11777083) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one
PubChem CID11777083
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(CO)CO)[C@@](C)(CO)CCC1=O
InChIInChI=1S/C14H22O4/c1-10-12(4-3-11(7-15)8-16)14(2,9-17)6-5-13(10)18/h3-4,11,15-17H,5-9H2,1-2H3/b4-3+/t14-/m1/s1
InChIKeyMTWDYUCJCXTURD-RDFMZFSFSA-N
XLogP0.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one (CID 11777083) is (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(CO)CO)[C@@](C)(CO)CCC1=O.
What is the InChIKey of (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one?
The InChIKey is MTWDYUCJCXTURD-RDFMZFSFSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-12(4-3-11(7-15)8-16)14(2,9-17)6-5-13(10)18/h3-4,11,15-17H,5-9H2,1-2H3/b4-3+/t14-/m1/s1.
What are the key properties of (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one?
(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11777083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).