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

C10H16O4 — CID 51537164

IUPAC(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)[C@@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O
InChIInChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3/t7-,8+,10+/m0/s1
InChIKeyHPZJQYJGKPNSIZ-QXFUBDJGSA-N
MW200.23 g/mol
LogP-0.52
Rot. Bonds2

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

(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 51537164) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID51537164
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)[C@@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O
InChIInChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3/t7-,8+,10+/m0/s1
InChIKeyHPZJQYJGKPNSIZ-QXFUBDJGSA-N
XLogP-0.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (CID 51537164) is (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is CC(C)[C@@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is HPZJQYJGKPNSIZ-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3/t7-,8+,10+/m0/s1.
What are the key properties of (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 200.23 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 51537164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).