2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one

C28H34O16 — CID 78119024

About 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one

2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 78119024) has the molecular formula C28H34O16 and a molecular weight of 626.56 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 78119024
• Molecular Formula: C28H34O16
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.18
• IUPAC Name: 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one
• SMILES: COc1c(O)cc(C2Oc3cc(O)cc(O)c3C(=O)C2OC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O
• InChI: InChI=1S/C28H34O16/c1-8-17(33)20(36)21(37)27(40-8)43-25-18(34)9(2)41-28(22(25)38)44-26-19(35)16-12(30)6-11(29)7-15(16)42-23(26)10-4-13(31)24(39-3)14(32)5-10/h4-9,17-18,20-23,25-34,36-38H,1-3H3
• InChIKey: FLNWBLKGROKXEJ-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 78119024) is 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one is COc1c(O)cc(C2Oc3cc(O)cc(O)c3C(=O)C2OC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O.

What is the InChIKey of 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one?

The InChIKey is FLNWBLKGROKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O16/c1-8-17(33)20(36)21(37)27(40-8)43-25-18(34)9(2)41-28(22(25)38)44-26-19(35)16-12(30)6-11(29)7-15(16)42-23(26)10-4-13(31)24(39-3)14(32)5-10/h4-9,17-18,20-23,25-34,36-38H,1-3H3.

What are the key properties of 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one?

2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 626.56 g/mol, XLogP of -1.10, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 78119024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).