2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

C27H30O14 — CID 101422757

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (PubChem CID 101422757) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• PubChem CID: 101422757
• Molecular Formula: C27H30O14
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• SMILES: C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H30O14/c1-7-17(31)21(35)23(37)26(39-7)15-19(33)14-12(30)6-13(9-3-4-10(28)11(29)5-9)41-25(14)16(20(15)34)27-24(38)22(36)18(32)8(2)40-27/h3-8,17-18,21-24,26-29,31-38H,1-2H3/t7-,8-,17-,18-,21+,22+,23+,24+,26-,27-/m0/s1
• InChIKey: UZQZUGANRMSXPO-PNHGXYHPSA-N
• XLogP: -0.63
• TPSA: 250.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (CID 101422757) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The InChIKey is UZQZUGANRMSXPO-PNHGXYHPSA-N. The full InChI is InChI=1S/C27H30O14/c1-7-17(31)21(35)23(37)26(39-7)15-19(33)14-12(30)6-13(9-3-4-10(28)11(29)5-9)41-25(14)16(20(15)34)27-24(38)22(36)18(32)8(2)40-27/h3-8,17-18,21-24,26-29,31-38H,1-2H3/t7-,8-,17-,18-,21+,22+,23+,24+,26-,27-/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -0.63, 3 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is sourced from PubChem (CID 101422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).