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

C28H32O15 — CID 123188596

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

3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 123188596) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• PubChem CID: 123188596
• Molecular Formula: C28H32O15
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.17
• IUPAC Name: 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)CC3O)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C28H32O15/c1-10-14(31)8-16(33)27(40-10)39-9-19-21(34)23(36)24(37)28(42-19)43-26-22(35)20-15(32)6-12(29)7-18(20)41-25(26)11-3-4-13(30)17(5-11)38-2/h3-7,10,14,16,19,21,23-24,27-34,36-37H,8-9H2,1-2H3
• InChIKey: PNSAVJDYEPQVKG-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 238.20 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	608.55
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 123188596) is 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

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

The canonical SMILES for 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)CC3O)C(O)C(O)C2O)ccc1O.

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

The InChIKey is PNSAVJDYEPQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O15/c1-10-14(31)8-16(33)27(40-10)39-9-19-21(34)23(36)24(37)28(42-19)43-26-22(35)20-15(32)6-12(29)7-18(20)41-25(26)11-3-4-13(30)17(5-11)38-2/h3-7,10,14,16,19,21,23-24,27-34,36-37H,8-9H2,1-2H3.

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

3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -0.35, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 123188596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).