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

C7H10O6 — CID 166607344

IUPAC(1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C7H10O6/c8-2-1-7(12,6(10)11)5-4(13-5)3(2)9/h2-5,8-9,12H,1H2,(H,10,11)/t2-,3+,4+,5+,7-/m1/s1
InChIKeyASWQMJLBZXDZCM-WPCLBDJUSA-N
MW190.15 g/mol
LogP-2.31
Rot. Bonds1

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

(1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 166607344) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
PubChem CID166607344
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name(1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C7H10O6/c8-2-1-7(12,6(10)11)5-4(13-5)3(2)9/h2-5,8-9,12H,1H2,(H,10,11)/t2-,3+,4+,5+,7-/m1/s1
InChIKeyASWQMJLBZXDZCM-WPCLBDJUSA-N
XLogP-2.31
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 ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (CID 166607344) is (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The InChIKey is ASWQMJLBZXDZCM-WPCLBDJUSA-N. The full InChI is InChI=1S/C7H10O6/c8-2-1-7(12,6(10)11)5-4(13-5)3(2)9/h2-5,8-9,12H,1H2,(H,10,11)/t2-,3+,4+,5+,7-/m1/s1.
What are the key properties of (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
(1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 190.15 g/mol, XLogP of -2.31, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,6S)-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 166607344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).