6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C60H63O37+ — CID 73161044

About 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 73161044) has the molecular formula C60H63O37+ and a molecular weight of 1376.13 g/mol. Its IUPAC name is 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 73161044
• Molecular Formula: C60H63O37+
• Molecular Weight: 1376.13 g/mol
• Exact Mass: 1375.30
• IUPAC Name: 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)CC(=O)OCC1OC(Oc2cc3c(O)cc(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc3[o+]c2-c2cc(O)c(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)C(OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1O
• InChI: InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1
• InChIKey: RXADHNKAOTUHDK-UHFFFAOYSA-O
• XLogP: -3.67
• TPSA: 602.78 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.13
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 73161044) is 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CC(=O)OCC1OC(Oc2cc3c(O)cc(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc3[o+]c2-c2cc(O)c(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)C(OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1O.

What is the InChIKey of 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is RXADHNKAOTUHDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1.

What are the key properties of 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1376.13 g/mol, XLogP of -3.67, 22 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-[6-[(2-carboxyacetyl)oxymethyl]-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 73161044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).