[6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H34O16 — CID 162941510

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

[6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162941510) has the molecular formula C29H34O16 and a molecular weight of 638.58 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162941510
• Molecular Formula: C29H34O16
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.18
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OC2C(O)C(OCC(=O)c3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C29H34O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,20,22-34,37-40H,10-11H2,1H3
• InChIKey: QKMLPSOMRMIAPR-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 262.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162941510) is [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1OC(OC2C(O)C(OCC(=O)c3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O.

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

The InChIKey is QKMLPSOMRMIAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,20,22-34,37-40H,10-11H2,1H3.

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

[6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 638.58 g/mol, XLogP of -1.38, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162941510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).