2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol

C27H34O16 — CID 67303158

About 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol (PubChem CID 67303158) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol
• PubChem CID: 67303158
• Molecular Formula: C27H34O16
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.18
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol
• SMILES: OC[C@H]1OC(C2(O)Cc3c(O)cc(O)cc3OC2(c2ccc(O)c(O)c2)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H34O16/c28-7-16-18(34)20(36)22(38)24(41-16)26(40)6-11-13(32)4-10(30)5-15(11)43-27(26,9-1-2-12(31)14(33)3-9)25-23(39)21(37)19(35)17(8-29)42-25/h1-5,16-25,28-40H,6-8H2/t16-,17-,18-,19-,20+,21+,22-,23-,24?,25?,26?,27?/m1/s1
• InChIKey: RYLCDKWXUFUQPC-HHJVEELHSA-N
• XLogP: -4.24
• TPSA: 290.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol (CID 67303158) is 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol is OC[C@H]1OC(C2(O)Cc3c(O)cc(O)cc3OC2(c2ccc(O)c(O)c2)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol?

The InChIKey is RYLCDKWXUFUQPC-HHJVEELHSA-N. The full InChI is InChI=1S/C27H34O16/c28-7-16-18(34)20(36)22(38)24(41-16)26(40)6-11-13(32)4-10(30)5-15(11)43-27(26,9-1-2-12(31)14(33)3-9)25-23(39)21(37)19(35)17(8-29)42-25/h1-5,16-25,28-40H,6-8H2/t16-,17-,18-,19-,20+,21+,22-,23-,24?,25?,26?,27?/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol?

2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol has a molecular weight of 614.55 g/mol, XLogP of -4.24, 5 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol is sourced from PubChem (CID 67303158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).