(4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one

C10H14O4 — CID 139584244

IUPAC(4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
SMILESCC(O)C(=O)[C@H]1[C@H](C)C=CC(=O)[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6?,8-,10+/m1/s1
InChIKeyGBSIBTMPQJEZJG-LIAMNEFRSA-N
MW198.22 g/mol
LogP-0.31
Rot. Bonds2

About (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one

(4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one (PubChem CID 139584244) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
PubChem CID139584244
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
SMILESCC(O)C(=O)[C@H]1[C@H](C)C=CC(=O)[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6?,8-,10+/m1/s1
InChIKeyGBSIBTMPQJEZJG-LIAMNEFRSA-N
XLogP-0.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one (CID 139584244) is (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one is CC(O)C(=O)[C@H]1[C@H](C)C=CC(=O)[C@@H]1O.
What is the InChIKey of (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one?
The InChIKey is GBSIBTMPQJEZJG-LIAMNEFRSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6?,8-,10+/m1/s1.
What are the key properties of (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one?
(4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one has a molecular weight of 198.22 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 139584244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).