2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid

C9H10O6 — CID 141213158

IUPAC2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid
SMILESCOC1=C(O)C=CC2(C(O)C(=O)O)OC12
InChIInChI=1S/C9H10O6/c1-14-5-4(10)2-3-9(7(5)15-9)6(11)8(12)13/h2-3,6-7,10-11H,1H3,(H,12,13)
InChIKeyZEVFEZPKGCAEMP-UHFFFAOYSA-N
MW214.17 g/mol
LogP-0.44
Rot. Bonds3

About 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid

2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid (PubChem CID 141213158) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid
PubChem CID141213158
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid
SMILESCOC1=C(O)C=CC2(C(O)C(=O)O)OC12
InChIInChI=1S/C9H10O6/c1-14-5-4(10)2-3-9(7(5)15-9)6(11)8(12)13/h2-3,6-7,10-11H,1H3,(H,12,13)
InChIKeyZEVFEZPKGCAEMP-UHFFFAOYSA-N
XLogP-0.44
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
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 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid (CID 141213158) is 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid is COC1=C(O)C=CC2(C(O)C(=O)O)OC12.
What is the InChIKey of 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid?
The InChIKey is ZEVFEZPKGCAEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-14-5-4(10)2-3-9(7(5)15-9)6(11)8(12)13/h2-3,6-7,10-11H,1H3,(H,12,13).
What are the key properties of 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid?
2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid has a molecular weight of 214.17 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 141213158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).