[4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C35H38O15 — CID 162899562

About [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162899562) has the molecular formula C35H38O15 and a molecular weight of 698.67 g/mol. Its IUPAC name is [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162899562
• Molecular Formula: C35H38O15
• Molecular Weight: 698.67 g/mol
• Exact Mass: 698.22
• IUPAC Name: [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(Oc3c(OC)cc(CO)cc3OC)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
• InChI: InChI=1S/C35H38O15/c1-43-24-13-19(5-9-22(24)37)7-11-29(39)47-18-28-34(49-30(40)12-8-20-6-10-23(38)25(14-20)44-2)31(41)32(42)35(48-28)50-33-26(45-3)15-21(17-36)16-27(33)46-4/h5-16,28,31-32,34-38,41-42H,17-18H2,1-4H3
• InChIKey: FMKSNGNXTPMPQE-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.67
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162899562) is [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(Oc3c(OC)cc(CO)cc3OC)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O.

What is the InChIKey of [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is FMKSNGNXTPMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O15/c1-43-24-13-19(5-9-22(24)37)7-11-29(39)47-18-28-34(49-30(40)12-8-20-6-10-23(38)25(14-20)44-2)31(41)32(42)35(48-28)50-33-26(45-3)15-21(17-36)16-27(33)46-4/h5-16,28,31-32,34-38,41-42H,17-18H2,1-4H3.

What are the key properties of [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 698.67 g/mol, XLogP of 2.33, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162899562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).