[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C29H42O19 — CID 85193621

About [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 85193621) has the molecular formula C29H42O19 and a molecular weight of 694.64 g/mol. Its IUPAC name is [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• PubChem CID: 85193621
• Molecular Formula: C29H42O19
• Molecular Weight: 694.64 g/mol
• Exact Mass: 694.23
• IUPAC Name: [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)cc(OC)c1OC
• InChI: InChI=1S/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3
• InChIKey: PQBHLKVDBLIZKB-UHFFFAOYSA-N
• XLogP: -4.64
• TPSA: 282.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.64
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 85193621) is [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)cc(OC)c1OC.

What is the InChIKey of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The InChIKey is PQBHLKVDBLIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3.

What are the key properties of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 694.64 g/mol, XLogP of -4.64, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 85193621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).