(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

C7H10O6 — CID 126961879

IUPAC(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C7H10O6/c8-2-1(7(11)12)5-6(13-5)4(10)3(2)9/h1-6,8-10H,(H,11,12)/t1-,2-,3+,4-,5-,6+/m1/s1
InChIKeyUCSZNZKPWROYLI-RTWKJESVSA-N
MW190.15 g/mol
LogP-2.45
Rot. Bonds1

About (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 126961879) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
PubChem CID126961879
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C7H10O6/c8-2-1(7(11)12)5-6(13-5)4(10)3(2)9/h1-6,8-10H,(H,11,12)/t1-,2-,3+,4-,5-,6+/m1/s1
InChIKeyUCSZNZKPWROYLI-RTWKJESVSA-N
XLogP-2.45
TPSA110.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate
CID 86583393
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CID 10125106
Quinide
CID 101711082
3-Hydroxytetrahydro-2,6-methanofuro(3,2-b)furan-5(2H)-one
CID 273154
Nsc255045
CID 318481
methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 163038602
1,3,4-Trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 288574
(1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 166607344
(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
CID 11404358
Hexahydrotetraoxybenzoesaure
CID 14236908
Quinolactone
CID 129700085
Deoxyquinic acid
CID 140146360

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (CID 126961879) is (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The InChIKey is UCSZNZKPWROYLI-RTWKJESVSA-N. The full InChI is InChI=1S/C7H10O6/c8-2-1(7(11)12)5-6(13-5)4(10)3(2)9/h1-6,8-10H,(H,11,12)/t1-,2-,3+,4-,5-,6+/m1/s1.
What are the key properties of (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 190.15 g/mol, XLogP of -2.45, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 126961879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).