2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C38H42O17 — CID 74080136

About 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 74080136) has the molecular formula C38H42O17 and a molecular weight of 770.74 g/mol. Its IUPAC name is 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• PubChem CID: 74080136
• Molecular Formula: C38H42O17
• Molecular Weight: 770.74 g/mol
• Exact Mass: 770.24
• IUPAC Name: 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES: Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)c(CC(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)c1
• InChI: InChI=1S/C38H42O17/c1-12-4-15(8-19(44)24-13(2)6-17(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)54-37)26(16(41)5-12)21-9-20(45)25-14(3)7-18(43)28(36(25)53-21)38-35(52)33(50)30(47)23(11-40)55-38/h4-7,9,22-23,29-30,32-35,37-43,46-52H,8,10-11H2,1-3H3
• InChIKey: LURGPPFQSQJXCY-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 308.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.74
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The IUPAC name of 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 74080136) is 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

What is the SMILES notation for 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The canonical SMILES for 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)c(CC(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)c1.

What is the InChIKey of 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The InChIKey is LURGPPFQSQJXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O17/c1-12-4-15(8-19(44)24-13(2)6-17(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)54-37)26(16(41)5-12)21-9-20(45)25-14(3)7-18(43)28(36(25)53-21)38-35(52)33(50)30(47)23(11-40)55-38/h4-7,9,22-23,29-30,32-35,37-43,46-52H,8,10-11H2,1-3H3.

What are the key properties of 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 770.74 g/mol, XLogP of -0.34, 8 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 74080136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).