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

C31H38O17 — CID 162975734

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

[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162975734) has the molecular formula C31H38O17 and a molecular weight of 682.63 g/mol. Its IUPAC name is [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-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: [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162975734
• Molecular Formula: C31H38O17
• Molecular Weight: 682.63 g/mol
• Exact Mass: 682.21
• IUPAC Name: [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC1C(OCC(O)c2ccc(O)c(O)c2)OC(CO)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C31H38O17/c1-13-24(40)25(41)26(42)30(44-13)48-28-27(47-23(39)8-4-15-3-6-17(34)19(36)9-15)22(11-32)46-31(29(28)45-14(2)33)43-12-21(38)16-5-7-18(35)20(37)10-16/h3-10,13,21-22,24-32,34-38,40-42H,11-12H2,1-2H3
• InChIKey: AXLWURMCBFXASG-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 271.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-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 [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162975734) is [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-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 [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-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 [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(=O)OC1C(OCC(O)c2ccc(O)c(O)c2)OC(CO)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O.

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

The InChIKey is AXLWURMCBFXASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O17/c1-13-24(40)25(41)26(42)30(44-13)48-28-27(47-23(39)8-4-15-3-6-17(34)19(36)9-15)22(11-32)46-31(29(28)45-14(2)33)43-12-21(38)16-5-7-18(35)20(37)10-16/h3-10,13,21-22,24-32,34-38,40-42H,11-12H2,1-2H3.

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

[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-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 682.63 g/mol, XLogP of -0.95, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-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 162975734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).