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

C21H28O13 — CID 162968681

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

[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162968681) has the molecular formula C21H28O13 and a molecular weight of 488.44 g/mol. Its IUPAC name is [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162968681
• Molecular Formula: C21H28O13
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.15
• IUPAC Name: [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OC2C(O)C(CO)OC(OC(=O)C=Cc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C21H28O13/c1-8-14(26)16(28)17(29)20(31-8)34-19-15(27)12(7-22)32-21(18(19)30)33-13(25)5-3-9-2-4-10(23)11(24)6-9/h2-6,8,12,14-24,26-30H,7H2,1H3
• InChIKey: NEOPWASNSSMRTJ-UHFFFAOYSA-N
• XLogP: -2.69
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162968681) is [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1OC(OC2C(O)C(CO)OC(OC(=O)C=Cc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O.

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

The InChIKey is NEOPWASNSSMRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O13/c1-8-14(26)16(28)17(29)20(31-8)34-19-15(27)12(7-22)32-21(18(19)30)33-13(25)5-3-9-2-4-10(23)11(24)6-9/h2-6,8,12,14-24,26-30H,7H2,1H3.

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

[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 488.44 g/mol, XLogP of -2.69, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162968681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).