2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate

C16H16O7 — CID 11197988

IUPAC2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H16O7/c1-4-22-16(19)13-12(15(18)21-3)11(14(17)20-2)9-7-5-6-8-10(9)23-13/h5-8,13H,4H2,1-3H3
InChIKeyYPJAOYOPCZKDRO-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.11
Rot. Bonds4

About 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate (PubChem CID 11197988) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate
PubChem CID11197988
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H16O7/c1-4-22-16(19)13-12(15(18)21-3)11(14(17)20-2)9-7-5-6-8-10(9)23-13/h5-8,13H,4H2,1-3H3
InChIKeyYPJAOYOPCZKDRO-UHFFFAOYSA-N
XLogP1.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate (CID 11197988) is 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate is CCOC(=O)C1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate?
The InChIKey is YPJAOYOPCZKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-4-22-16(19)13-12(15(18)21-3)11(14(17)20-2)9-7-5-6-8-10(9)23-13/h5-8,13H,4H2,1-3H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate has a molecular weight of 320.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate is sourced from PubChem (CID 11197988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).