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

C28H34O15 — CID 76551314

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

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 76551314) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 76551314
• Molecular Formula: C28H34O15
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)ccc1O
• InChI: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-7,10,16,19,21-31,33-37H,8-9H2,1-2H3
• InChIKey: AODBEDTXATXPNK-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 76551314) is 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)ccc1O.

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

The InChIKey is AODBEDTXATXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-7,10,16,19,21-31,33-37H,8-9H2,1-2H3.

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

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 610.57 g/mol, XLogP of -1.16, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 76551314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).