[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H36O16 — CID 85220255

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

[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 85220255) has the molecular formula C29H36O16 and a molecular weight of 640.59 g/mol. Its IUPAC name is [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 85220255
• Molecular Formula: C29H36O16
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.20
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C29H36O16/c30-11-19-22(36)24(38)26(40)28(43-19)42-12-20-23(37)25(39)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2
• InChIKey: FHPIQLCBJIIFCH-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 85220255) is [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O.

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

The InChIKey is FHPIQLCBJIIFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O16/c30-11-19-22(36)24(38)26(40)28(43-19)42-12-20-23(37)25(39)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2.

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

[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 640.59 g/mol, XLogP of -2.04, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 85220255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).