(3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C30H26O12 — CID 101022210

About (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 101022210) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 101022210
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)[C@@H](O)C2
• InChI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26?,27+,28?,29?/m0/s1
• InChIKey: XFZJEEAOWLFHDH-QEADHVIGSA-N
• XLogP: 2.99
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 101022210) is (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)[C@@H](O)C2.

What is the InChIKey of (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is XFZJEEAOWLFHDH-QEADHVIGSA-N. The full InChI is InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26?,27+,28?,29?/m0/s1.

What are the key properties of (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 578.53 g/mol, XLogP of 2.99, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 101022210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).