2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one

C30H22O13 — CID 163184579

About 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one

2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one (PubChem CID 163184579) has the molecular formula C30H22O13 and a molecular weight of 590.49 g/mol. Its IUPAC name is 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one
• PubChem CID: 163184579
• Molecular Formula: C30H22O13
• Molecular Weight: 590.49 g/mol
• Exact Mass: 590.11
• IUPAC Name: 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one
• SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O)c2[C@@H]2c3ccc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3)[C@H]2O)oc2cc(O)ccc12
• InChI: InChI=1S/C30H22O13/c31-11-1-3-13-19(7-11)42-29(10-5-16(33)24(37)17(34)6-10)27(40)21(13)22-15(9-18(35)25(38)26(22)39)30-28(41)23(36)14-4-2-12(32)8-20(14)43-30/h1-9,21,27,29,31-35,37-41H/t21-,27-,29+/m0/s1
• InChIKey: KGCPHQVZVPJIOY-DGYBNRFQSA-N
• XLogP: 3.44
• TPSA: 241.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one?

The IUPAC name of 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one (CID 163184579) is 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one.

What is the SMILES notation for 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one?

The canonical SMILES for 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one is O=c1c(O)c(-c2cc(O)c(O)c(O)c2[C@@H]2c3ccc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3)[C@H]2O)oc2cc(O)ccc12.

What is the InChIKey of 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one?

The InChIKey is KGCPHQVZVPJIOY-DGYBNRFQSA-N. The full InChI is InChI=1S/C30H22O13/c31-11-1-3-13-19(7-11)42-29(10-5-16(33)24(37)17(34)6-10)27(40)21(13)22-15(9-18(35)25(38)26(22)39)30-28(41)23(36)14-4-2-12(32)8-20(14)43-30/h1-9,21,27,29,31-35,37-41H/t21-,27-,29+/m0/s1.

What are the key properties of 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one?

2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one has a molecular weight of 590.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one is sourced from PubChem (CID 163184579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).