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

C30H26O13 — CID 162935370

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

(2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol (PubChem CID 162935370) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol.

Molecular Properties

• Compound Name: (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol
• PubChem CID: 162935370
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol
• SMILES: Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c([C@H]2Oc3cc(O)ccc3[C@H](O)[C@@H]2O)cc(O)c(O)c1O
• InChI: InChI=1S/C30H26O13/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/h1-9,21,23,27-41H/t21-,23-,27-,28-,29+,30+/m0/s1
• InChIKey: JCTRYQPQWQYQGS-IROZXAIOSA-N
• XLogP: 2.49
• TPSA: 240.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	11
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 (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol?

The IUPAC name of (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol (CID 162935370) is (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol.

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

The canonical SMILES for (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol is Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c([C@H]2Oc3cc(O)ccc3[C@H](O)[C@@H]2O)cc(O)c(O)c1O.

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

The InChIKey is JCTRYQPQWQYQGS-IROZXAIOSA-N. The full InChI is InChI=1S/C30H26O13/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/h1-9,21,23,27-41H/t21-,23-,27-,28-,29+,30+/m0/s1.

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

(2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol has a molecular weight of 594.53 g/mol, XLogP of 2.49, 3 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,4,7-triol is sourced from PubChem (CID 162935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).