[4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C32H46O22 — CID 162845924

About [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162845924) has the molecular formula C32H46O22 and a molecular weight of 782.70 g/mol. Its IUPAC name is [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162845924
• Molecular Formula: C32H46O22
• Molecular Weight: 782.70 g/mol
• Exact Mass: 782.25
• IUPAC Name: [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(O)C(OC3OCC(O)C(O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)ccc1O
• InChI: InChI=1S/C32H46O22/c1-46-14-6-11(2-4-12(14)35)3-5-18(37)47-10-17-22(41)27(29(45)49-17)53-32-28(19(38)13(36)9-48-32)54-31-25(44)26(21(40)16(8-34)51-31)52-30-24(43)23(42)20(39)15(7-33)50-30/h2-6,13,15-17,19-36,38-45H,7-10H2,1H3
• InChIKey: RWWRXAYRKXKJEV-UHFFFAOYSA-N
• XLogP: -6.49
• TPSA: 342.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.70
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162845924) is [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(O)C(OC3OCC(O)C(O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)ccc1O.

What is the InChIKey of [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is RWWRXAYRKXKJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O22/c1-46-14-6-11(2-4-12(14)35)3-5-18(37)47-10-17-22(41)27(29(45)49-17)53-32-28(19(38)13(36)9-48-32)54-31-25(44)26(21(40)16(8-34)51-31)52-30-24(43)23(42)20(39)15(7-33)50-30/h2-6,13,15-17,19-36,38-45H,7-10H2,1H3.

What are the key properties of [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 782.70 g/mol, XLogP of -6.49, 13 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162845924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).