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

C33H42O16 — CID 162957710

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

[4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162957710) has the molecular formula C33H42O16 and a molecular weight of 694.68 g/mol. Its IUPAC name is [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162957710
• Molecular Formula: C33H42O16
• Molecular Weight: 694.68 g/mol
• Exact Mass: 694.25
• IUPAC Name: [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCOC2OC(CO)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C2O)cc1O
• InChI: InChI=1S/C33H42O16/c1-16-29(46-17(2)35)26(39)27(40)33(45-16)49-31-28(41)32(44-12-11-19-6-9-22(42-3)21(37)13-19)47-24(15-34)30(31)48-25(38)10-7-18-5-8-20(36)23(14-18)43-4/h5-10,13-14,16,24,26-34,36-37,39-41H,11-12,15H2,1-4H3
• InChIKey: HCIHJHHUSZAOTO-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 229.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162957710) is [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1ccc(CCOC2OC(CO)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C2O)cc1O.

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

The InChIKey is HCIHJHHUSZAOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O16/c1-16-29(46-17(2)35)26(39)27(40)33(45-16)49-31-28(41)32(44-12-11-19-6-9-22(42-3)21(37)13-19)47-24(15-34)30(31)48-25(38)10-7-18-5-8-20(36)23(14-18)43-4/h5-10,13-14,16,24,26-34,36-37,39-41H,11-12,15H2,1-4H3.

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

[4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 694.68 g/mol, XLogP of 0.16, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162957710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).