ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol

C33H40O13 — CID 158548506

About ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol

ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol (PubChem CID 158548506) has the molecular formula C33H40O13 and a molecular weight of 644.67 g/mol. Its IUPAC name is ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol.

Molecular Properties

• Compound Name: ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol
• PubChem CID: 158548506
• Molecular Formula: C33H40O13
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.25
• IUPAC Name: ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol
• SMILES: CCCO.CCCOc1ccc2cc(C(=O)OCC)c(=O)oc2c1OCCC.CCOC(=O)c1cc2ccc(O)c(O)c2oc1=O
• InChI: InChI=1S/C18H22O6.C12H10O6.C3H8O/c1-4-9-22-14-8-7-12-11-13(17(19)21-6-3)18(20)24-15(12)16(14)23-10-5-2;1-2-17-11(15)7-5-6-3-4-8(13)9(14)10(6)18-12(7)16;1-2-3-4/h7-8,11H,4-6,9-10H2,1-3H3;3-5,13-14H,2H2,1H3;4H,2-3H2,1H3
• InChIKey: HPKSYRSVLXDRLY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 192.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol?

The IUPAC name of ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol (CID 158548506) is ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol.

What is the SMILES notation for ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol?

The canonical SMILES for ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol is CCCO.CCCOc1ccc2cc(C(=O)OCC)c(=O)oc2c1OCCC.CCOC(=O)c1cc2ccc(O)c(O)c2oc1=O.

What is the InChIKey of ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol?

The InChIKey is HPKSYRSVLXDRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6.C12H10O6.C3H8O/c1-4-9-22-14-8-7-12-11-13(17(19)21-6-3)18(20)24-15(12)16(14)23-10-5-2;1-2-17-11(15)7-5-6-3-4-8(13)9(14)10(6)18-12(7)16;1-2-3-4/h7-8,11H,4-6,9-10H2,1-3H3;3-5,13-14H,2H2,1H3;4H,2-3H2,1H3.

What are the key properties of ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol?

ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol has a molecular weight of 644.67 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7,8-dihydroxy-2-oxochromene-3-carboxylate;ethyl 2-oxo-7,8-dipropoxychromene-3-carboxylate;propan-1-ol is sourced from PubChem (CID 158548506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).