[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C30H38O14 — CID 162973754

About [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162973754) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162973754
• Molecular Formula: C30H38O14
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCOC2OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O
• InChI: InChI=1S/C30H38O14/c1-15-23(35)24(36)25(37)30(41-15)44-28-26(38)29(40-12-11-17-5-9-20(39-2)19(33)13-17)42-21(14-31)27(28)43-22(34)10-6-16-3-7-18(32)8-4-16/h3-10,13,15,21,23-33,35-38H,11-12,14H2,1-2H3
• InChIKey: PVTLBECPUJCOKK-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162973754) is [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1ccc(CCOC2OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O.

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

The InChIKey is PVTLBECPUJCOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O14/c1-15-23(35)24(36)25(37)30(41-15)44-28-26(38)29(40-12-11-17-5-9-20(39-2)19(33)13-17)42-21(14-31)27(28)43-22(34)10-6-16-3-7-18(32)8-4-16/h3-10,13,15,21,23-33,35-38H,11-12,14H2,1-2H3.

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

[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 622.62 g/mol, XLogP of -0.42, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162973754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).