2H-chromen-3-yl 3,4,5-trihydroxybenzoate

C16H12O6 — CID 154466427

IUPAC2H-chromen-3-yl 3,4,5-trihydroxybenzoate
SMILESO=C(OC1=Cc2ccccc2OC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H12O6/c17-12-6-10(7-13(18)15(12)19)16(20)22-11-5-9-3-1-2-4-14(9)21-8-11/h1-7,17-19H,8H2
InChIKeyYFZTWAGHJFSPIR-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.39
Rot. Bonds2

About 2H-chromen-3-yl 3,4,5-trihydroxybenzoate

2H-chromen-3-yl 3,4,5-trihydroxybenzoate (PubChem CID 154466427) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2H-chromen-3-yl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name2H-chromen-3-yl 3,4,5-trihydroxybenzoate
PubChem CID154466427
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2H-chromen-3-yl 3,4,5-trihydroxybenzoate
SMILESO=C(OC1=Cc2ccccc2OC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H12O6/c17-12-6-10(7-13(18)15(12)19)16(20)22-11-5-9-3-1-2-4-14(9)21-8-11/h1-7,17-19H,8H2
InChIKeyYFZTWAGHJFSPIR-UHFFFAOYSA-N
XLogP2.39
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-chromen-3-yl 3,4,5-trihydroxybenzoate?
The IUPAC name of 2H-chromen-3-yl 3,4,5-trihydroxybenzoate (CID 154466427) is 2H-chromen-3-yl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 2H-chromen-3-yl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 2H-chromen-3-yl 3,4,5-trihydroxybenzoate is O=C(OC1=Cc2ccccc2OC1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2H-chromen-3-yl 3,4,5-trihydroxybenzoate?
The InChIKey is YFZTWAGHJFSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c17-12-6-10(7-13(18)15(12)19)16(20)22-11-5-9-3-1-2-4-14(9)21-8-11/h1-7,17-19H,8H2.
What are the key properties of 2H-chromen-3-yl 3,4,5-trihydroxybenzoate?
2H-chromen-3-yl 3,4,5-trihydroxybenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-3-yl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 154466427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).