(2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate

C16H26NO15S2-3 — CID 58472143

About (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate

(2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 58472143) has the molecular formula C16H26NO15S2-3 and a molecular weight of 536.51 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate
• PubChem CID: 58472143
• Molecular Formula: C16H26NO15S2-3
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.08
• IUPAC Name: (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate
• SMILES: COC1O[C@H](C)C(COCC2O[C@H](C(=O)[O-])C(C)[C@H](O)C2OS(=O)(=O)[O-])[C@H](O)C1NS(=O)(=O)[O-]
• InChI: InChI=1S/C16H29NO15S2/c1-6-11(18)14(32-34(25,26)27)9(31-13(6)15(20)21)5-29-4-8-7(2)30-16(28-3)10(12(8)19)17-33(22,23)24/h6-14,16-19H,4-5H2,1-3H3,(H,20,21)(H,22,23,24)(H,25,26,27)/p-3/t6?,7-,8?,9?,10?,11+,12+,13+,14?,16?/m1/s1
• InChIKey: SCJDLKXQLGRPIA-YYYPGGCOSA-K
• XLogP: -4.85
• TPSA: 253.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate?

The IUPAC name of (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate (CID 58472143) is (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate.

What is the SMILES notation for (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate?

The canonical SMILES for (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate is COC1O[C@H](C)C(COCC2O[C@H](C(=O)[O-])C(C)[C@H](O)C2OS(=O)(=O)[O-])[C@H](O)C1NS(=O)(=O)[O-].

What is the InChIKey of (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate?

The InChIKey is SCJDLKXQLGRPIA-YYYPGGCOSA-K. The full InChI is InChI=1S/C16H29NO15S2/c1-6-11(18)14(32-34(25,26)27)9(31-13(6)15(20)21)5-29-4-8-7(2)30-16(28-3)10(12(8)19)17-33(22,23)24/h6-14,16-19H,4-5H2,1-3H3,(H,20,21)(H,22,23,24)(H,25,26,27)/p-3/t6?,7-,8?,9?,10?,11+,12+,13+,14?,16?/m1/s1.

What are the key properties of (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate?

(2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 536.51 g/mol, XLogP of -4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 58472143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).