[3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

C20H24O11 — CID 162952998

About [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

[3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (PubChem CID 162952998) has the molecular formula C20H24O11 and a molecular weight of 440.40 g/mol. Its IUPAC name is [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
• PubChem CID: 162952998
• Molecular Formula: C20H24O11
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.13
• IUPAC Name: [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
• SMILES: O=C1CCC=C[C@]1(O)C(=O)OCc1cccc(O)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H24O11/c21-8-12-14(24)15(25)16(26)18(30-12)31-17-10(4-3-5-11(17)22)9-29-19(27)20(28)7-2-1-6-13(20)23/h2-5,7,12,14-16,18,21-22,24-26,28H,1,6,8-9H2/t12-,14+,15+,16+,18-,20+/m0/s1
• InChIKey: LNCXAOPUEFHMOC-JFPUQVCMSA-N
• XLogP: -1.74
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?

The IUPAC name of [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (CID 162952998) is [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

What is the SMILES notation for [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?

The canonical SMILES for [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is O=C1CCC=C[C@]1(O)C(=O)OCc1cccc(O)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?

The InChIKey is LNCXAOPUEFHMOC-JFPUQVCMSA-N. The full InChI is InChI=1S/C20H24O11/c21-8-12-14(24)15(25)16(26)18(30-12)31-17-10(4-3-5-11(17)22)9-29-19(27)20(28)7-2-1-6-13(20)23/h2-5,7,12,14-16,18,21-22,24-26,28H,1,6,8-9H2/t12-,14+,15+,16+,18-,20+/m0/s1.

What are the key properties of [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?

[3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 440.40 g/mol, XLogP of -1.74, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 162952998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).