(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid

C10H12O6 — CID 91820348

IUPAC(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@H](O)CC1
InChIInChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/t6-,10-/m0/s1
InChIKeyMXUSKESWNDDUIC-WKEGUHRASA-N
MW228.20 g/mol
LogP-0.19
Rot. Bonds4

About (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid

(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 91820348) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID91820348
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@H](O)CC1
InChIInChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/t6-,10-/m0/s1
InChIKeyMXUSKESWNDDUIC-WKEGUHRASA-N
XLogP-0.19
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
4-(aminomethyl)-4-methylcyclohex-2-en-1-ol
CID 14811300
2-[(1R,4S)-1,4-dihydroxycyclopent-2-en-1-yl]acetic acid
CID 66960465
benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate
CID 70443530
4-amino-1-ethylcyclopent-2-ene-1-carboxylic acid
CID 18538093
cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid
CID 102177951
4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid
CID 12625643
2-oxo-3-(1-phenylcyclohexyl)propanoic acid
CID 18551192
2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid
CID 146152422
3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid
CID 167077111
carbonic acid;cyclobutane-1,2-diol
CID 122598363
methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
CID 159364636

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid (CID 91820348) is (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@H](O)CC1.
What is the InChIKey of (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is MXUSKESWNDDUIC-WKEGUHRASA-N. The full InChI is InChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/t6-,10-/m0/s1.
What are the key properties of (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid?
(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 91820348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).