3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C37H30O15 — CID 162832348

About 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 162832348) has the molecular formula C37H30O15 and a molecular weight of 714.63 g/mol. Its IUPAC name is 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 162832348
• Molecular Formula: C37H30O15
• Molecular Weight: 714.63 g/mol
• Exact Mass: 714.16
• IUPAC Name: 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES: O=C1C=C(c2ccc(O)c(O)c2)Cc2c1c(O)cc(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2-c1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
• InChI: InChI=1S/C37H30O15/c38-13-27-32(46)34(48)35(49)37(52-27)51-26-12-24(45)28-19(7-16(9-22(28)43)15-3-6-20(41)21(42)8-15)29(26)31-33(47)30-23(44)10-18(40)11-25(30)50-36(31)14-1-4-17(39)5-2-14/h1-6,8-12,27,32,34-35,37-42,44-46,48-49H,7,13H2/t27-,32-,34+,35-,37+/m1/s1
• InChIKey: JVSQYTTXVOHJON-DTEBZGOBSA-N
• XLogP: 2.36
• TPSA: 268.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The IUPAC name of 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 162832348) is 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The canonical SMILES for 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is O=C1C=C(c2ccc(O)c(O)c2)Cc2c1c(O)cc(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2-c1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O.

What is the InChIKey of 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The InChIKey is JVSQYTTXVOHJON-DTEBZGOBSA-N. The full InChI is InChI=1S/C37H30O15/c38-13-27-32(46)34(48)35(49)37(52-27)51-26-12-24(45)28-19(7-16(9-22(28)43)15-3-6-20(41)21(42)8-15)29(26)31-33(47)30-23(44)10-18(40)11-25(30)50-36(31)14-1-4-17(39)5-2-14/h1-6,8-12,27,32,34-35,37-42,44-46,48-49H,7,13H2/t27-,32-,34+,35-,37+/m1/s1.

What are the key properties of 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 714.63 g/mol, XLogP of 2.36, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162832348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).