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

C28H34O16 — CID 162844213

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

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162844213) has the molecular formula C28H34O16 and a molecular weight of 626.56 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 162844213
• Molecular Formula: C28H34O16
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.18
• IUPAC Name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1O
• InChI: InChI=1S/C28H34O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-33,35-38H,8H2,1-2H3
• InChIKey: LHBDCXCXWSEJNQ-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162844213) is 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1O.

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

The InChIKey is LHBDCXCXWSEJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-33,35-38H,8H2,1-2H3.

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

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 626.56 g/mol, XLogP of -1.83, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162844213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).