[4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C35H44O17 — CID 167993879

About [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 167993879) has the molecular formula C35H44O17 and a molecular weight of 736.72 g/mol. Its IUPAC name is [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 167993879
• Molecular Formula: C35H44O17
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.26
• IUPAC Name: [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C2O)cc1O
• InChI: InChI=1S/C35H44O17/c1-17-28(42)31(48-18(2)37)33(49-19(3)38)35(47-17)52-32-29(43)34(46-13-12-21-7-10-24(44-4)23(40)14-21)50-26(16-36)30(32)51-27(41)11-8-20-6-9-22(39)25(15-20)45-5/h6-11,14-15,17,26,28-36,39-40,42-43H,12-13,16H2,1-5H3/b11-8+
• InChIKey: FKQAKDVHZLFUIJ-DHZHZOJOSA-N
• XLogP: 0.73
• TPSA: 235.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 167993879) is [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1ccc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C2O)cc1O.

What is the InChIKey of [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is FKQAKDVHZLFUIJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C35H44O17/c1-17-28(42)31(48-18(2)37)33(49-19(3)38)35(47-17)52-32-29(43)34(46-13-12-21-7-10-24(44-4)23(40)14-21)50-26(16-36)30(32)51-27(41)11-8-20-6-9-22(39)25(15-20)45-5/h6-11,14-15,17,26,28-36,39-40,42-43H,12-13,16H2,1-5H3/b11-8+.

What are the key properties of [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 736.72 g/mol, XLogP of 0.73, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 167993879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).