(2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H30O11 — CID 54752109

About (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 54752109) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 54752109
• Molecular Formula: C21H30O11
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.18
• IUPAC Name: (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCOC(=O)c1cc(O)c(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C21H30O11/c1-2-3-4-5-6-7-8-30-20(29)11-9-12(22)14(23)13(10-11)31-21-17(26)15(24)16(25)18(32-21)19(27)28/h9-10,15-18,21-26H,2-8H2,1H3,(H,27,28)/t15-,16-,17+,18-,21+/m0/s1
• InChIKey: JDXIURUWTMFBFX-HUTLKBDOSA-N
• XLogP: 0.89
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 54752109) is (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCOC(=O)c1cc(O)c(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JDXIURUWTMFBFX-HUTLKBDOSA-N. The full InChI is InChI=1S/C21H30O11/c1-2-3-4-5-6-7-8-30-20(29)11-9-12(22)14(23)13(10-11)31-21-17(26)15(24)16(25)18(32-21)19(27)28/h9-10,15-18,21-26H,2-8H2,1H3,(H,27,28)/t15-,16-,17+,18-,21+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 458.46 g/mol, XLogP of 0.89, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 54752109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).