[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate

C45H32O27P2 — CID 158379273

About [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate

[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate (PubChem CID 158379273) has the molecular formula C45H32O27P2 and a molecular weight of 1066.67 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
• PubChem CID: 158379273
• Molecular Formula: C45H32O27P2
• Molecular Weight: 1066.67 g/mol
• Exact Mass: 1066.06
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
• SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OP(=O)(O)O)cc(O)c12.O=c1c(O)c(-c2ccc(OP(=O)(O)O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/2C15H11O10P.C15H10O7/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23;16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h2*1-5,16-18,20H,(H2,21,22,23);1-5,16-19,21H
• InChIKey: GVOWRIZMZXLVKN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 487.14 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate (CID 158379273) is [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OP(=O)(O)O)cc(O)c12.O=c1c(O)c(-c2ccc(OP(=O)(O)O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate?

The InChIKey is GVOWRIZMZXLVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11O10P.C15H10O7/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23;16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h2*1-5,16-18,20H,(H2,21,22,23);1-5,16-19,21H.

What are the key properties of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate?

[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate has a molecular weight of 1066.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 158379273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).