[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate

C29H42O20 — CID 162870208

About [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate

[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162870208) has the molecular formula C29H42O20 and a molecular weight of 710.63 g/mol. Its IUPAC name is [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162870208
• Molecular Formula: C29H42O20
• Molecular Weight: 710.63 g/mol
• Exact Mass: 710.23
• IUPAC Name: [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(OC)cc1O
• InChI: InChI=1S/C29H42O20/c1-42-13-6-12(34)14(43-2)5-11(13)3-4-18(35)46-26-20(37)16(8-31)48-29(26,10-33)49-28-24(41)22(39)25(17(9-32)45-28)47-27-23(40)21(38)19(36)15(7-30)44-27/h3-6,15-17,19-28,30-34,36-41H,7-10H2,1-2H3
• InChIKey: HCUVXSBCRNFPMT-UHFFFAOYSA-N
• XLogP: -5.58
• TPSA: 313.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.63
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate (CID 162870208) is [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(OC)cc1O.

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

The InChIKey is HCUVXSBCRNFPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O20/c1-42-13-6-12(34)14(43-2)5-11(13)3-4-18(35)46-26-20(37)16(8-31)48-29(26,10-33)49-28-24(41)22(39)25(17(9-32)45-28)47-27-23(40)21(38)19(36)15(7-30)44-27/h3-6,15-17,19-28,30-34,36-41H,7-10H2,1-2H3.

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

[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 710.63 g/mol, XLogP of -5.58, 13 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162870208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).