[6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C48H57O29+ — CID 74977080

About [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

[6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 74977080) has the molecular formula C48H57O29+ and a molecular weight of 1097.95 g/mol. Its IUPAC name is [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 74977080
• Molecular Formula: C48H57O29+
• Molecular Weight: 1097.95 g/mol
• Exact Mass: 1097.30
• IUPAC Name: [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCC1OC(Oc2cc(-c3[o+]c4cc(O)cc(O)c4cc3OC3OC(CO)C(O)C(O)C3O)cc(OC3OC(CO)C(O)C(O)C3O)c2O)C(O)C(O)C1O
• InChI: InChI=1S/C48H56O29/c49-12-26-32(56)36(60)40(64)45(74-26)69-19-4-1-16(2-5-19)3-6-30(54)68-15-29-35(59)39(63)43(67)47(77-29)72-24-8-17(7-23(31(24)55)71-46-41(65)37(61)33(57)27(13-50)75-46)44-25(11-20-21(53)9-18(52)10-22(20)70-44)73-48-42(66)38(62)34(58)28(14-51)76-48/h1-11,26-29,32-43,45-51,56-67H,12-15H2,(H2-,52,53,55)/p+1
• InChIKey: HIBVZPSQZUBJTI-UHFFFAOYSA-O
• XLogP: -5.52
• TPSA: 475.58 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.95
LogP ≤ 5	-5.52
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 74977080) is [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCC1OC(Oc2cc(-c3[o+]c4cc(O)cc(O)c4cc3OC3OC(CO)C(O)C(O)C3O)cc(OC3OC(CO)C(O)C(O)C3O)c2O)C(O)C(O)C1O.

What is the InChIKey of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is HIBVZPSQZUBJTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H56O29/c49-12-26-32(56)36(60)40(64)45(74-26)69-19-4-1-16(2-5-19)3-6-30(54)68-15-29-35(59)39(63)43(67)47(77-29)72-24-8-17(7-23(31(24)55)71-46-41(65)37(61)33(57)27(13-50)75-46)44-25(11-20-21(53)9-18(52)10-22(20)70-44)73-48-42(66)38(62)34(58)28(14-51)76-48/h1-11,26-29,32-43,45-51,56-67H,12-15H2,(H2-,52,53,55)/p+1.

What are the key properties of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

[6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1097.95 g/mol, XLogP of -5.52, 16 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 74977080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).