5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C29H34O17 — CID 74977748

About 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 74977748) has the molecular formula C29H34O17 and a molecular weight of 654.57 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• PubChem CID: 74977748
• Molecular Formula: C29H34O17
• Molecular Weight: 654.57 g/mol
• Exact Mass: 654.18
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES: COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc(OC)c1O
• InChI: InChI=1S/C29H34O17/c1-42-11-3-8(4-12(43-2)18(11)33)10-5-9(32)15-21(36)16(28-25(40)23(38)19(34)13(6-30)45-28)22(37)17(27(15)44-10)29-26(41)24(39)20(35)14(7-31)46-29/h3-5,13-14,19-20,23-26,28-31,33-41H,6-7H2,1-2H3
• InChIKey: BQJHSJLIKNYTID-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 289.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 74977748) is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc(OC)c1O.

What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The InChIKey is BQJHSJLIKNYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O17/c1-42-11-3-8(4-12(43-2)18(11)33)10-5-9(32)15-21(36)16(28-25(40)23(38)19(34)13(6-30)45-28)22(37)17(27(15)44-10)29-26(41)24(39)20(35)14(7-31)46-29/h3-5,13-14,19-20,23-26,28-31,33-41H,6-7H2,1-2H3.

What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 654.57 g/mol, XLogP of -2.38, 7 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 74977748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).