(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

C31H52O8 — CID 156960848

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid (PubChem CID 156960848) has the molecular formula C31H52O8 and a molecular weight of 552.75 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
• PubChem CID: 156960848
• Molecular Formula: C31H52O8
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.37
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCc1cc(O)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1
• InChIKey: HNUCRFXAZFPYOT-SQQOACJHSA-N
• XLogP: 5.86
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid (CID 156960848) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCc1cc(O)cc(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)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid?

The InChIKey is HNUCRFXAZFPYOT-SQQOACJHSA-N. The full InChI is InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid has a molecular weight of 552.75 g/mol, XLogP of 5.86, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 156960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).