5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C29H34O15 — CID 163092750

About 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 163092750) has the molecular formula C29H34O15 and a molecular weight of 622.58 g/mol. Its IUPAC name is 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 163092750
• Molecular Formula: C29H34O15
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.19
• IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: Cc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2CC(CO)C(O)C(O)C2O)cc1O
• InChI: InChI=1S/C29H34O15/c1-10-2-3-11(4-14(10)32)27-28(43-17-5-12(8-30)20(34)24(38)21(17)35)23(37)19-15(33)6-13(7-16(19)42-27)41-29-26(40)25(39)22(36)18(9-31)44-29/h2-4,6-7,12,17-18,20-22,24-26,29-36,38-40H,5,8-9H2,1H3
• InChIKey: UTXCYBAEYFWJSO-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 260.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 163092750) is 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is Cc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2CC(CO)C(O)C(O)C2O)cc1O.

What is the InChIKey of 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is UTXCYBAEYFWJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O15/c1-10-2-3-11(4-14(10)32)27-28(43-17-5-12(8-30)20(34)24(38)21(17)35)23(37)19-15(33)6-13(7-16(19)42-27)41-29-26(40)25(39)22(36)18(9-31)44-29/h2-4,6-7,12,17-18,20-22,24-26,29-36,38-40H,5,8-9H2,1H3.

What are the key properties of 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 622.58 g/mol, XLogP of -1.80, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).