6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one

C25H32O14 — CID 162936895

About 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one (PubChem CID 162936895) has the molecular formula C25H32O14 and a molecular weight of 556.52 g/mol. Its IUPAC name is 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one.

Molecular Properties

• Compound Name: 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one
• PubChem CID: 162936895
• Molecular Formula: C25H32O14
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.18
• IUPAC Name: 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one
• SMILES: CC(=O)Cc1c(C2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(O)cc2oc(C)cc(=O)c12
• InChI: InChI=1S/C25H32O14/c1-8(28)3-10-16-11(29)4-9(2)36-13(16)5-12(30)17(10)23-24(21(34)19(32)14(6-26)37-23)39-25-22(35)20(33)18(31)15(7-27)38-25/h4-5,14-15,18-27,30-35H,3,6-7H2,1-2H3
• InChIKey: UZXPJKHLGGRKOZ-UHFFFAOYSA-N
• XLogP: -2.72
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one?

The IUPAC name of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one (CID 162936895) is 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one.

What is the SMILES notation for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one?

The canonical SMILES for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one is CC(=O)Cc1c(C2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(O)cc2oc(C)cc(=O)c12.

What is the InChIKey of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one?

The InChIKey is UZXPJKHLGGRKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O14/c1-8(28)3-10-16-11(29)4-9(2)36-13(16)5-12(30)17(10)23-24(21(34)19(32)14(6-26)37-23)39-25-22(35)20(33)18(31)15(7-27)38-25/h4-5,14-15,18-27,30-35H,3,6-7H2,1-2H3.

What are the key properties of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one?

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one has a molecular weight of 556.52 g/mol, XLogP of -2.72, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one is sourced from PubChem (CID 162936895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).