(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

C14H16O6 — CID 46842300

IUPAC(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1C[C@](O)(C(=O)O)[C@@H](Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16O6/c15-10-7-14(20,13(18)19)9(11(16)12(10)17)6-8-4-2-1-3-5-8/h1-5,9,11-12,16-17,20H,6-7H2,(H,18,19)/t9-,11+,12+,14+/m0/s1
InChIKeyBTDFSXSSEMVORE-LEJCRSTHSA-N
MW280.28 g/mol
LogP-0.64
Rot. Bonds3

About (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid (PubChem CID 46842300) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
PubChem CID46842300
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1C[C@](O)(C(=O)O)[C@@H](Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16O6/c15-10-7-14(20,13(18)19)9(11(16)12(10)17)6-8-4-2-1-3-5-8/h1-5,9,11-12,16-17,20H,6-7H2,(H,18,19)/t9-,11+,12+,14+/m0/s1
InChIKeyBTDFSXSSEMVORE-LEJCRSTHSA-N
XLogP-0.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid
CID 46842304
(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
CID 70475095
1-(3-benzyl-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethanone
CID 19784679
cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid
CID 166791626
(3R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 167095046
(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid
CID 46946920
trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid
CID 102419760
6-benzyl-2,3-dihydroxycyclodecan-1-one
CID 22319895
trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
CID 156612513
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid
CID 46241904
(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891822

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid (CID 46842300) is (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid is O=C1C[C@](O)(C(=O)O)[C@@H](Cc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is BTDFSXSSEMVORE-LEJCRSTHSA-N. The full InChI is InChI=1S/C14H16O6/c15-10-7-14(20,13(18)19)9(11(16)12(10)17)6-8-4-2-1-3-5-8/h1-5,9,11-12,16-17,20H,6-7H2,(H,18,19)/t9-,11+,12+,14+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 46842300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).