3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate

C30H34O17 — CID 163131733

About 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate

3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate (PubChem CID 163131733) has the molecular formula C30H34O17 and a molecular weight of 666.59 g/mol. Its IUPAC name is 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
• PubChem CID: 163131733
• Molecular Formula: C30H34O17
• Molecular Weight: 666.59 g/mol
• Exact Mass: 666.18
• IUPAC Name: 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
• SMILES: COC(=O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(OC2OCC(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C30H34O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-34,37-40H,9-11H2,1H3
• InChIKey: GJYGWGYGVRZRAM-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.59
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate (CID 163131733) is 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(OC2OCC(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

The InChIKey is GJYGWGYGVRZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-34,37-40H,9-11H2,1H3.

What are the key properties of 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate has a molecular weight of 666.59 g/mol, XLogP of -1.33, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate is sourced from PubChem (CID 163131733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).