6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H48O26 — CID 131833356

About 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131833356) has the molecular formula C39H48O26 and a molecular weight of 932.79 g/mol. Its IUPAC name is 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 131833356
• Molecular Formula: C39H48O26
• Molecular Weight: 932.79 g/mol
• Exact Mass: 932.24
• IUPAC Name: 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C39H48O26/c1-8-19(45)22(48)29(55)38(59-8)64-33-17(34-26(52)23(49)20(46)14(6-40)61-34)31-16(12(44)5-13(60-31)9-2-3-10(42)11(43)4-9)32(18(33)35-27(53)24(50)21(47)15(7-41)62-35)63-39-30(56)25(51)28(54)36(65-39)37(57)58/h2-5,8,14-15,19-30,34-36,38-43,45-56H,6-7H2,1H3,(H,57,58)
• InChIKey: IORDOZRNDCTETQ-UHFFFAOYSA-N
• XLogP: -6.62
• TPSA: 446.57 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.79
LogP ≤ 5	-6.62
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

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 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131833356) is 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is IORDOZRNDCTETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O26/c1-8-19(45)22(48)29(55)38(59-8)64-33-17(34-26(52)23(49)20(46)14(6-40)61-34)31-16(12(44)5-13(60-31)9-2-3-10(42)11(43)4-9)32(18(33)35-27(53)24(50)21(47)15(7-41)62-35)63-39-30(56)25(51)28(54)36(65-39)37(57)58/h2-5,8,14-15,19-30,34-36,38-43,45-56H,6-7H2,1H3,(H,57,58).

What are the key properties of 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 932.79 g/mol, XLogP of -6.62, 10 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131833356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).