4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid

C14H14O7 — CID 87476679

IUPAC4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid
SMILESO=C(O)c1cc(CC2CO2)c(O)c(CC2CO2)c1C(=O)O
InChIInChI=1S/C14H14O7/c15-12-6(1-7-4-20-7)2-10(13(16)17)11(14(18)19)9(12)3-8-5-21-8/h2,7-8,15H,1,3-5H2,(H,16,17)(H,18,19)
InChIKeyQDHLVCWLXADGDV-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.67
Rot. Bonds6

About 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid

4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid (PubChem CID 87476679) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid.

Molecular Properties

Compound Name4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid
PubChem CID87476679
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid
SMILESO=C(O)c1cc(CC2CO2)c(O)c(CC2CO2)c1C(=O)O
InChIInChI=1S/C14H14O7/c15-12-6(1-7-4-20-7)2-10(13(16)17)11(14(18)19)9(12)3-8-5-21-8/h2,7-8,15H,1,3-5H2,(H,16,17)(H,18,19)
InChIKeyQDHLVCWLXADGDV-UHFFFAOYSA-N
XLogP0.67
TPSA119.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.67
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 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid?
The IUPAC name of 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid (CID 87476679) is 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid.
What is the SMILES notation for 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid?
The canonical SMILES for 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid is O=C(O)c1cc(CC2CO2)c(O)c(CC2CO2)c1C(=O)O.
What is the InChIKey of 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid?
The InChIKey is QDHLVCWLXADGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c15-12-6(1-7-4-20-7)2-10(13(16)17)11(14(18)19)9(12)3-8-5-21-8/h2,7-8,15H,1,3-5H2,(H,16,17)(H,18,19).
What are the key properties of 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid?
4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid has a molecular weight of 294.26 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-bis(oxiran-2-ylmethyl)phthalic acid is sourced from PubChem (CID 87476679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).