(4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H16O3 — CID 131004432

IUPAC(4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](O)[C@H](C(C)(C)O)CC1=O
InChIInChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h4,7,9,12-13H,5H2,1-3H3/t7-,9-/m1/s1
InChIKeyCTYQZNRISQHJGF-VXNVDRBHSA-N
MW184.23 g/mol
LogP0.65
Rot. Bonds1

About (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

(4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 131004432) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID131004432
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](O)[C@H](C(C)(C)O)CC1=O
InChIInChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h4,7,9,12-13H,5H2,1-3H3/t7-,9-/m1/s1
InChIKeyCTYQZNRISQHJGF-VXNVDRBHSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-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

Vomifoliol, (+)-
CID 5280462
trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
(S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one
CID 12736466
(3R,6R)-hydroxy-alpha-ionone
CID 10889124
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one, (S)-
CID 10313290
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
5-(1,2-Dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 73120805
3-Hydroxy-alpha-ionone
CID 11344809
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
(6S,9S)-vomifoliol
CID 10537120

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 131004432) is (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=C[C@@H](O)[C@H](C(C)(C)O)CC1=O.
What is the InChIKey of (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is CTYQZNRISQHJGF-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h4,7,9,12-13H,5H2,1-3H3/t7-,9-/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
(4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 131004432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).