(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

C7H8O4 — CID 87931543

IUPAC(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H]2O[C@H]2C1
InChIInChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4-,5+,6+/m1/s1
InChIKeyFDFYOUAXVFBEGC-SRQIZXRXSA-N
MW156.14 g/mol
LogP-0.47
Rot. Bonds1

About (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid (PubChem CID 87931543) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
PubChem CID87931543
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H]2O[C@H]2C1
InChIInChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4-,5+,6+/m1/s1
InChIKeyFDFYOUAXVFBEGC-SRQIZXRXSA-N
XLogP-0.47
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The IUPAC name of (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid (CID 87931543) is (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid is O=C(O)C1=C[C@@H](O)[C@@H]2O[C@H]2C1.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The InChIKey is FDFYOUAXVFBEGC-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4-,5+,6+/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid is sourced from PubChem (CID 87931543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).