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

C29H36O15 — CID 78409987

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

[5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 78409987) has the molecular formula C29H36O15 and a molecular weight of 624.59 g/mol. Its IUPAC name is [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 78409987
• Molecular Formula: C29H36O15
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.21
• IUPAC Name: [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CCOC1OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1(O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(38)25(44-21(34)9-5-14-4-7-16(30)18(32)10-14)20(43-28)12-41-27-24(37)23(36)22(35)13(2)42-27/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3
• InChIKey: DCCFIJRHQPECRS-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 78409987) is [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCOC1OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1(O)c1ccc(O)c(O)c1.

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

The InChIKey is DCCFIJRHQPECRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(38)25(44-21(34)9-5-14-4-7-16(30)18(32)10-14)20(43-28)12-41-27-24(37)23(36)22(35)13(2)42-27/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3.

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

[5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 624.59 g/mol, XLogP of -0.71, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 78409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).