(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one

C7H10O4 — CID 10678545

IUPAC(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
SMILES[13CH3]C1=[13CH][C@@H](O)[C@@H](O)[C@H](O)[13C]1=O
InChIInChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3/t4-,6-,7-/m1/s1/i1+1,2+1,5+1
InChIKeyYNPFEYUTCGDFDD-NLMPRCGVSA-N
MW161.13 g/mol
LogP-1.40
Rot. Bonds

About (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one

(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one (PubChem CID 10678545) has the molecular formula C7H10O4 and a molecular weight of 161.13 g/mol. Its IUPAC name is (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
PubChem CID10678545
Molecular FormulaC7H10O4
Molecular Weight161.13 g/mol
Exact Mass161.07
IUPAC Name(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
SMILES[13CH3]C1=[13CH][C@@H](O)[C@@H](O)[C@H](O)[13C]1=O
InChIInChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3/t4-,6-,7-/m1/s1/i1+1,2+1,5+1
InChIKeyYNPFEYUTCGDFDD-NLMPRCGVSA-N
XLogP-1.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 15894675
4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 22298139
(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
CID 72780163
(1S,2S,3R,4R)-5-methylcyclohex-5-ene-1,2,3,4-tetrol
CID 16749493
3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
CID 101411204
cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione
CID 67207406
(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 131162625
5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 130037543
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
(2S)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one
CID 5325835

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one (CID 10678545) is (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one is [13CH3]C1=[13CH][C@@H](O)[C@@H](O)[C@H](O)[13C]1=O.
What is the InChIKey of (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one?
The InChIKey is YNPFEYUTCGDFDD-NLMPRCGVSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3/t4-,6-,7-/m1/s1/i1+1,2+1,5+1.
What are the key properties of (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one?
(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one has a molecular weight of 161.13 g/mol, XLogP of -1.40, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one is sourced from PubChem (CID 10678545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).