(1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate

C17H24O19S3-4 — CID 59042927

About (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate

(1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 59042927) has the molecular formula C17H24O19S3-4 and a molecular weight of 628.56 g/mol. Its IUPAC name is (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate
• PubChem CID: 59042927
• Molecular Formula: C17H24O19S3-4
• Molecular Weight: 628.56 g/mol
• Exact Mass: 628.01
• IUPAC Name: (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate
• SMILES: CO[C@H]1OC(C(=O)[O-])[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(COOS(=O)[O-])[C@H](OC)[C@H](OOS(=O)[O-])C1OS(=O)(=O)[O-]
• InChI: InChI=1S/C17H28O19S3/c1-6-8-9(11(14(18)19)31-15(6)28-4)17(8,2)32-16-13(34-39(24,25)26)12(33-36-38(22)23)10(27-3)7(30-16)5-29-35-37(20)21/h6-13,15-16H,5H2,1-4H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25,26)/p-4/t6?,7?,8-,9+,10+,11?,12+,13?,15+,16+,17?/m1/s1
• InChIKey: SBMFQINGVGNLQQ-JEEKNDOHSA-J
• XLogP: -3.80
• TPSA: 269.89 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

The IUPAC name of (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 59042927) is (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate.

What is the SMILES notation for (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

The canonical SMILES for (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate is CO[C@H]1OC(C(=O)[O-])[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(COOS(=O)[O-])[C@H](OC)[C@H](OOS(=O)[O-])C1OS(=O)(=O)[O-].

What is the InChIKey of (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

The InChIKey is SBMFQINGVGNLQQ-JEEKNDOHSA-J. The full InChI is InChI=1S/C17H28O19S3/c1-6-8-9(11(14(18)19)31-15(6)28-4)17(8,2)32-16-13(34-39(24,25)26)12(33-36-38(22)23)10(27-3)7(30-16)5-29-35-37(20)21/h6-13,15-16H,5H2,1-4H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25,26)/p-4/t6?,7?,8-,9+,10+,11?,12+,13?,15+,16+,17?/m1/s1.

What are the key properties of (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

(1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 628.56 g/mol, XLogP of -3.80, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S)-4-methoxy-7-[(2S,4S,5S)-5-methoxy-4-sulfinatoperoxy-6-(sulfinatoperoxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-5,7-dimethyl-3-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 59042927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).