[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate

C36H46O21 — CID 163021017

About [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate

[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 163021017) has the molecular formula C36H46O21 and a molecular weight of 814.74 g/mol. Its IUPAC name is [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate
• PubChem CID: 163021017
• Molecular Formula: C36H46O21
• Molecular Weight: 814.74 g/mol
• Exact Mass: 814.25
• IUPAC Name: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate
• SMILES: CC1OC(OC2C(O)C(OC(=O)CCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C36H46O21/c1-14-25(45)28(48)33(57-34-29(49)27(47)26(46)21(12-37)52-34)36(51-14)56-32-30(50)35(55-24(44)9-5-16-3-7-18(40)20(42)11-16)53-22(13-38)31(32)54-23(43)8-4-15-2-6-17(39)19(41)10-15/h2-4,6-8,10-11,14,21-22,25-42,45-50H,5,9,12-13H2,1H3
• InChIKey: NLWMRPQGGCVECH-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 341.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.74
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate (CID 163021017) is [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate.

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

The canonical SMILES for [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate is CC1OC(OC2C(O)C(OC(=O)CCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate?

The InChIKey is NLWMRPQGGCVECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O21/c1-14-25(45)28(48)33(57-34-29(49)27(47)26(46)21(12-37)52-34)36(51-14)56-32-30(50)35(55-24(44)9-5-16-3-7-18(40)20(42)11-16)53-22(13-38)31(32)54-23(43)8-4-15-2-6-17(39)19(41)10-15/h2-4,6-8,10-11,14,21-22,25-42,45-50H,5,9,12-13H2,1H3.

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

[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 814.74 g/mol, XLogP of -3.28, 13 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 163021017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).