2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

C33H40O18 — CID 162859648

About 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 162859648) has the molecular formula C33H40O18 and a molecular weight of 724.66 g/mol. Its IUPAC name is 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
• PubChem CID: 162859648
• Molecular Formula: C33H40O18
• Molecular Weight: 724.66 g/mol
• Exact Mass: 724.22
• IUPAC Name: 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES: CC1OC(OC2C(O)C(C)OC(OCC3OC(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)C(O)C(O)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C33H40O18/c1-11-22(37)25(40)27(42)32(47-11)51-30-23(38)12(2)46-31(29(30)44)45-10-20-24(39)26(41)28(43)33(50-20)48-15-5-3-13(4-6-15)18-9-17(36)21-16(35)7-14(34)8-19(21)49-18/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3
• InChIKey: VTXSYHVMZUDASA-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 287.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.66
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (CID 162859648) is 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

The canonical SMILES for 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is CC1OC(OC2C(O)C(C)OC(OCC3OC(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)C(O)C(O)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

The InChIKey is VTXSYHVMZUDASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O18/c1-11-22(37)25(40)27(42)32(47-11)51-30-23(38)12(2)46-31(29(30)44)45-10-20-24(39)26(41)28(43)33(50-20)48-15-5-3-13(4-6-15)18-9-17(36)21-16(35)7-14(34)8-19(21)49-18/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3.

What are the key properties of 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 724.66 g/mol, XLogP of -2.25, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).