3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C38H48O19 — CID 74029843

About 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 74029843) has the molecular formula C38H48O19 and a molecular weight of 808.78 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 74029843
• Molecular Formula: C38H48O19
• Molecular Weight: 808.78 g/mol
• Exact Mass: 808.28
• IUPAC Name: 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc12
• InChI: InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-38-30(49)27(46)24(43)21(12-39)54-38)11-19(41)22-25(44)35(33(55-34(18)22)16-6-8-17(40)9-7-16)57-37-31(50)28(47)32(15(4)52-37)56-36-29(48)26(45)23(42)14(3)51-36/h5-9,11,14-15,21,23-24,26-32,36-43,45-50H,10,12H2,1-4H3
• InChIKey: VCIVWTFJVYXKMA-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 308.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.78
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 74029843) is 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc12.

What is the InChIKey of 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is VCIVWTFJVYXKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-38-30(49)27(46)24(43)21(12-39)54-38)11-19(41)22-25(44)35(33(55-34(18)22)16-6-8-17(40)9-7-16)57-37-31(50)28(47)32(15(4)52-37)56-36-29(48)26(45)23(42)14(3)51-36/h5-9,11,14-15,21,23-24,26-32,36-43,45-50H,10,12H2,1-4H3.

What are the key properties of 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 808.78 g/mol, XLogP of -1.38, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 74029843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).