(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid

C9H8O7 — CID 154496778

IUPAC(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C(=O)O[C@H]1CC=CC(C(=O)O)=C1O
InChIInChI=1S/C9H8O7/c10-6-4(7(11)12)2-1-3-5(6)16-9(15)8(13)14/h1-2,5,10H,3H2,(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyYPCJAJNWGKHVRO-YFKPBYRVSA-N
MW228.16 g/mol
LogP-0.16
Rot. Bonds2

About (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid

(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 154496778) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID154496778
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Name(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C(=O)O[C@H]1CC=CC(C(=O)O)=C1O
InChIInChI=1S/C9H8O7/c10-6-4(7(11)12)2-1-3-5(6)16-9(15)8(13)14/h1-2,5,10H,3H2,(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyYPCJAJNWGKHVRO-YFKPBYRVSA-N
XLogP-0.16
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chorismic Acid
CID 12039
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
3,4,5-Trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 162513630
Iso-arabidopyl alcohol
CID 102515144
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid ethyl ester
CID 11471374
ethyl (E)-3-(3,4-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoate
CID 44338270
(5R)-5-(1-carboxyethenoxy)-7-oxabicyclo[4.1.0]hepta-1,3-diene-3-carboxylic acid
CID 44383914
(S)-3-hydroxy-5-methyl-6-(2-hydroxypropyl)-2H-pyran-2-one
CID 168059137
5H-Benzo[a]cycloheptene-8-carboxylic acid, 3,4,6-trihydroxy-2-methoxy-5-oxo-, methyl ester
CID 5306188
Indeno[5,4-b]furan-2-carboxylic
CID 88838512
4-Hydroxy-3,4-dimethoxybenzoic acid
CID 118539355

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid (CID 154496778) is (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C(=O)O[C@H]1CC=CC(C(=O)O)=C1O.
What is the InChIKey of (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is YPCJAJNWGKHVRO-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8O7/c10-6-4(7(11)12)2-1-3-5(6)16-9(15)8(13)14/h1-2,5,10H,3H2,(H,11,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid?
(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 228.16 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 154496778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).