methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate

C44H52O22S2 — CID 139090942

About methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 139090942) has the molecular formula C44H52O22S2 and a molecular weight of 997.01 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
• PubChem CID: 139090942
• Molecular Formula: C44H52O22S2
• Molecular Weight: 997.01 g/mol
• Exact Mass: 996.24
• IUPAC Name: methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
• SMILES: COC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1.COC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/2C22H26O11S/c2*1-11-6-8-14(9-7-11)34(27,28)10-15-16-17(29-4)18(31-12(2)23)19(32-13(3)24)22(15,20(25)30-5)21(26)33-16/h2*6-9,15-19H,10H2,1-5H3/t2*15-,16+,17-,18+,19+,22-/m00/s1
• InChIKey: ADRAGVVQXOJXBR-CCSMFTPSSA-N
• XLogP: 0.72
• TPSA: 297.14 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.01
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?

The IUPAC name of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 139090942) is methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate.

What is the SMILES notation for methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?

The canonical SMILES for methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1.COC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?

The InChIKey is ADRAGVVQXOJXBR-CCSMFTPSSA-N. The full InChI is InChI=1S/2C22H26O11S/c2*1-11-6-8-14(9-7-11)34(27,28)10-15-16-17(29-4)18(31-12(2)23)19(32-13(3)24)22(15,20(25)30-5)21(26)33-16/h2*6-9,15-19H,10H2,1-5H3/t2*15-,16+,17-,18+,19+,22-/m00/s1.

What are the key properties of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 997.01 g/mol, XLogP of 0.72, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 139090942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).