5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

C32H38O16 — CID 162972317

About 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one (PubChem CID 162972317) has the molecular formula C32H38O16 and a molecular weight of 678.64 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
• PubChem CID: 162972317
• Molecular Formula: C32H38O16
• Molecular Weight: 678.64 g/mol
• Exact Mass: 678.22
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
• SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
• InChI: InChI=1S/C32H38O16/c1-12(2)3-8-15-17(44-31-26(42)24(40)21(37)18(10-33)45-31)9-16(36)20-23(39)30(28(47-29(15)20)13-4-6-14(35)7-5-13)48-32-27(43)25(41)22(38)19(11-34)46-32/h3-7,9,18-19,21-22,24-27,31-38,40-43H,8,10-11H2,1-2H3/t18-,19-,21+,22+,24+,25+,26-,27-,31-,32+/m1/s1
• InChIKey: SLUGZPRLJCECEX-VWCZHVHOSA-N
• XLogP: -1.26
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.64
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?

The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one (CID 162972317) is 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one.

What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?

The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one is CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12.

What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?

The InChIKey is SLUGZPRLJCECEX-VWCZHVHOSA-N. The full InChI is InChI=1S/C32H38O16/c1-12(2)3-8-15-17(44-31-26(42)24(40)21(37)18(10-33)45-31)9-16(36)20-23(39)30(28(47-29(15)20)13-4-6-14(35)7-5-13)48-32-27(43)25(41)22(38)19(11-34)46-32/h3-7,9,18-19,21-22,24-27,31-38,40-43H,8,10-11H2,1-2H3/t18-,19-,21+,22+,24+,25+,26-,27-,31-,32+/m1/s1.

What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?

5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one has a molecular weight of 678.64 g/mol, XLogP of -1.26, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one is sourced from PubChem (CID 162972317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).