[5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate

C35H46O17 — CID 3082553

About [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate

[5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 3082553) has the molecular formula C35H46O17 and a molecular weight of 738.74 g/mol. Its IUPAC name is [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 3082553
• Molecular Formula: C35H46O17
• Molecular Weight: 738.74 g/mol
• Exact Mass: 738.27
• IUPAC Name: [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OC2C(C)OC(OCC3OC(OCCc4ccc(O)cc4)C(O)C(O)C3O)C(O)C2OC2OCC(O)C(O)C2O)cc1
• InChI: InChI=1S/C35H46O17/c1-17-31(51-24(38)12-7-18-5-10-21(45-2)11-6-18)32(52-34-28(42)25(39)22(37)15-47-34)30(44)35(49-17)48-16-23-26(40)27(41)29(43)33(50-23)46-14-13-19-3-8-20(36)9-4-19/h3-12,17,22-23,25-37,39-44H,13-16H2,1-2H3
• InChIKey: ZSSONUOCZAKCRR-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 252.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.74
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate (CID 3082553) is [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2C(C)OC(OCC3OC(OCCc4ccc(O)cc4)C(O)C(O)C3O)C(O)C2OC2OCC(O)C(O)C2O)cc1.

What is the InChIKey of [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is ZSSONUOCZAKCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O17/c1-17-31(51-24(38)12-7-18-5-10-21(45-2)11-6-18)32(52-34-28(42)25(39)22(37)15-47-34)30(44)35(49-17)48-16-23-26(40)27(41)29(43)33(50-23)46-14-13-19-3-8-20(36)9-4-19/h3-12,17,22-23,25-37,39-44H,13-16H2,1-2H3.

What are the key properties of [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate?

[5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 738.74 g/mol, XLogP of -1.66, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3082553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).