(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one

C10H16O3 — CID 138981117

IUPAC(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)[C@H]1[C@H](CO)C=CC(=O)[C@@H]1O
InChIInChI=1S/C10H16O3/c1-6(2)9-7(5-11)3-4-8(12)10(9)13/h3-4,6-7,9-11,13H,5H2,1-2H3/t7-,9-,10-/m0/s1
InChIKeyXZXYXRRMCZLKRH-HGNGGELXSA-N
MW184.23 g/mol
LogP0.37
Rot. Bonds2

About (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one

(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 138981117) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID138981117
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)[C@H]1[C@H](CO)C=CC(=O)[C@@H]1O
InChIInChI=1S/C10H16O3/c1-6(2)9-7(5-11)3-4-8(12)10(9)13/h3-4,6-7,9-11,13H,5H2,1-2H3/t7-,9-,10-/m0/s1
InChIKeyXZXYXRRMCZLKRH-HGNGGELXSA-N
XLogP0.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one with MolForge

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Related Compounds

6-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 66963260
Colletotricone A
CID 139591707
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
6-Hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
CID 130148091
6alpha-Hydroxy-3-methoxy-4alpha-methyl-2-cyclohexen-1-one
CID 130904505
Arthropsadiol C
CID 139584244
Arthropsadiol A
CID 139584408
Colletotricone B
CID 139591708
(4R,5R,6R)-6-hydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 163037067
(4R,5R,6S)-6-hydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 163193519
Arthropsadiol B
CID 139587119
(5S,6S)-6-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 10866699

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (CID 138981117) is (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is CC(C)[C@H]1[C@H](CO)C=CC(=O)[C@@H]1O.
What is the InChIKey of (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is XZXYXRRMCZLKRH-HGNGGELXSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)9-7(5-11)3-4-8(12)10(9)13/h3-4,6-7,9-11,13H,5H2,1-2H3/t7-,9-,10-/m0/s1.
What are the key properties of (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 138981117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).