[(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C20H26O11 — CID 162925814

About [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162925814) has the molecular formula C20H26O11 and a molecular weight of 442.42 g/mol. Its IUPAC name is [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162925814
• Molecular Formula: C20H26O11
• Molecular Weight: 442.42 g/mol
• Exact Mass: 442.15
• IUPAC Name: [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C=C(CO)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C20H26O11/c1-10(7-21)15(9-29-20-19(28)18(27)17(26)14(8-22)31-20)30-16(25)5-3-11-2-4-12(23)13(24)6-11/h2-6,14-15,17-24,26-28H,1,7-9H2/t14-,15-,17-,18+,19-,20-/m1/s1
• InChIKey: NGOIXUCFVRGSAM-BRGLROSXSA-N
• XLogP: -1.61
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.42
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162925814) is [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C=C(CO)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C=Cc1ccc(O)c(O)c1.

What is the InChIKey of [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is NGOIXUCFVRGSAM-BRGLROSXSA-N. The full InChI is InChI=1S/C20H26O11/c1-10(7-21)15(9-29-20-19(28)18(27)17(26)14(8-22)31-20)30-16(25)5-3-11-2-4-12(23)13(24)6-11/h2-6,14-15,17-24,26-28H,1,7-9H2/t14-,15-,17-,18+,19-,20-/m1/s1.

What are the key properties of [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 442.42 g/mol, XLogP of -1.61, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162925814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).