[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

C34H34O20 — CID 74977608

About [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 74977608) has the molecular formula C34H34O20 and a molecular weight of 762.63 g/mol. Its IUPAC name is [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 74977608
• Molecular Formula: C34H34O20
• Molecular Weight: 762.63 g/mol
• Exact Mass: 762.16
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C34H34O20/c1-10-22(41)26(45)28(47)33(50-10)49-9-20-24(43)27(46)31(53-32(48)12-5-17(39)23(42)18(40)6-12)34(52-20)54-30-25(44)21-16(38)7-13(35)8-19(21)51-29(30)11-2-3-14(36)15(37)4-11/h2-8,10,20,22,24,26-28,31,33-43,45-47H,9H2,1H3
• InChIKey: WNNLVRNEJVFNSP-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 336.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.63
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 74977608) is [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate is CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is WNNLVRNEJVFNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O20/c1-10-22(41)26(45)28(47)33(50-10)49-9-20-24(43)27(46)31(53-32(48)12-5-17(39)23(42)18(40)6-12)34(52-20)54-30-25(44)21-16(38)7-13(35)8-19(21)51-29(30)11-2-3-14(36)15(37)4-11/h2-8,10,20,22,24,26-28,31,33-43,45-47H,9H2,1H3.

What are the key properties of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 762.63 g/mol, XLogP of -0.71, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 74977608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).