(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid

C15H26O23S4 — CID 91123324

About (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid

(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid (PubChem CID 91123324) has the molecular formula C15H26O23S4 and a molecular weight of 702.62 g/mol. Its IUPAC name is (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
• PubChem CID: 91123324
• Molecular Formula: C15H26O23S4
• Molecular Weight: 702.62 g/mol
• Exact Mass: 701.97
• IUPAC Name: (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](OSOOO)[C@@H](OC)C2C)C(OS(=O)(=O)O)C1OS(=O)(=O)O
• InChI: InChI=1S/C15H26O23S4/c1-5-7(28-2)9(34-39-38-37-18)11(13(16)17)33-14(5)32-8-6(4-30-40(19,20)21)31-15(29-3)12(36-42(25,26)27)10(8)35-41(22,23)24/h5-12,14-15,18H,4H2,1-3H3,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t5?,6-,7-,8+,9-,10?,11?,12?,14+,15-/m0/s1
• InChIKey: BQJNETVFFRSNPB-XSNDXWDTSA-N
• XLogP: -2.23
• TPSA: 322.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.62
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid (CID 91123324) is (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid is CO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](OSOOO)[C@@H](OC)C2C)C(OS(=O)(=O)O)C1OS(=O)(=O)O.

What is the InChIKey of (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?

The InChIKey is BQJNETVFFRSNPB-XSNDXWDTSA-N. The full InChI is InChI=1S/C15H26O23S4/c1-5-7(28-2)9(34-39-38-37-18)11(13(16)17)33-14(5)32-8-6(4-30-40(19,20)21)31-15(29-3)12(36-42(25,26)27)10(8)35-41(22,23)24/h5-12,14-15,18H,4H2,1-3H3,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t5?,6-,7-,8+,9-,10?,11?,12?,14+,15-/m0/s1.

What are the key properties of (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?

(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid has a molecular weight of 702.62 g/mol, XLogP of -2.23, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 91123324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).