3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one

C17H22O10 — CID 90944764

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one

3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one (PubChem CID 90944764) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
• PubChem CID: 90944764
• Molecular Formula: C17H22O10
• Molecular Weight: 386.35 g/mol
• Exact Mass: 386.12
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C17H22O10/c1-25-9-5-8(6-10(26-2)13(9)20)3-4-12(19)17(24)16(23)15(22)14(21)11(7-18)27-17/h3-6,11,14-16,18,20-24H,7H2,1-2H3/t11-,14-,15+,16-,17-/m1/s1
• InChIKey: LPHVUNLDCXAFIA-ZQOQDGPXSA-N
• XLogP: -1.85
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.35
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one (CID 90944764) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one is COc1cc(C=CC(=O)[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one?

The InChIKey is LPHVUNLDCXAFIA-ZQOQDGPXSA-N. The full InChI is InChI=1S/C17H22O10/c1-25-9-5-8(6-10(26-2)13(9)20)3-4-12(19)17(24)16(23)15(22)14(21)11(7-18)27-17/h3-6,11,14-16,18,20-24H,7H2,1-2H3/t11-,14-,15+,16-,17-/m1/s1.

What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one?

3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one has a molecular weight of 386.35 g/mol, XLogP of -1.85, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 90944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).