3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

C32H38O14 — CID 162917107

About 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 162917107) has the molecular formula C32H38O14 and a molecular weight of 646.64 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
• PubChem CID: 162917107
• Molecular Formula: C32H38O14
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.23
• IUPAC Name: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OCC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc1
• InChI: InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(23(37)20(35)12-42-32)46-31-26(40)25(39)22(36)14(3)43-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3
• InChIKey: NXGHMBQFJKLUBK-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 217.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?

The IUPAC name of 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one (CID 162917107) is 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one.

What is the SMILES notation for 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?

The canonical SMILES for 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one is COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OCC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc1.

What is the InChIKey of 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?

The InChIKey is NXGHMBQFJKLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(23(37)20(35)12-42-32)46-31-26(40)25(39)22(36)14(3)43-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3.

What are the key properties of 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?

3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 646.64 g/mol, XLogP of 1.06, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 162917107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).