(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one

C10H14O4 — CID 166922100

IUPAC(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one
SMILESCC(=O)[C@@H](O)CC1C=CC(O)=C(O)C1
InChIInChI=1S/C10H14O4/c1-6(11)9(13)4-7-2-3-8(12)10(14)5-7/h2-3,7,9,12-14H,4-5H2,1H3/t7?,9-/m0/s1
InChIKeyYKOKAFLWSARGHD-NETXQHHPSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds3

About (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one

(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one (PubChem CID 166922100) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one
PubChem CID166922100
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one
SMILESCC(=O)[C@@H](O)CC1C=CC(O)=C(O)C1
InChIInChI=1S/C10H14O4/c1-6(11)9(13)4-7-2-3-8(12)10(14)5-7/h2-3,7,9,12-14H,4-5H2,1H3/t7?,9-/m0/s1
InChIKeyYKOKAFLWSARGHD-NETXQHHPSA-N
XLogP1.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 90896560
CID 90896560
CID 140996681
CID 140996681
CID 164123567
CID 164123567
CID 9989890
CID 9989890
CID 125416203
CID 125416203
CID 125416206
CID 125416206

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one?
The IUPAC name of (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one (CID 166922100) is (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one.
What is the SMILES notation for (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one?
The canonical SMILES for (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one is CC(=O)[C@@H](O)CC1C=CC(O)=C(O)C1.
What is the InChIKey of (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one?
The InChIKey is YKOKAFLWSARGHD-NETXQHHPSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)9(13)4-7-2-3-8(12)10(14)5-7/h2-3,7,9,12-14H,4-5H2,1H3/t7?,9-/m0/s1.
What are the key properties of (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one?
(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one has a molecular weight of 198.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one is sourced from PubChem (CID 166922100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).