tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C26H43ClN2O8S — CID 174087370

About tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 174087370) has the molecular formula C26H43ClN2O8S and a molecular weight of 579.16 g/mol. Its IUPAC name is tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• PubChem CID: 174087370
• Molecular Formula: C26H43ClN2O8S
• Molecular Weight: 579.16 g/mol
• Exact Mass: 578.24
• IUPAC Name: tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• SMILES: C=CC[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@H]([C@H](C)Cl)[C@H]1OC(SC)[C@H](O)C(O)C1O
• InChI: InChI=1S/C26H43ClN2O8S/c1-7-8-14-9-10-35-21-15(11-14)12-29(25(34)37-26(3,4)5)17(21)23(33)28-16(13(2)27)22-19(31)18(30)20(32)24(36-22)38-6/h7,13-22,24,30-32H,1,8-12H2,2-6H3,(H,28,33)/t13-,14+,15-,16+,17-,18?,19?,20+,21+,22+,24?/m0/s1
• InChIKey: JTXUTCQOUXQZHQ-AMPACTMWSA-N
• XLogP: 1.88
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.16
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The IUPAC name of tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 174087370) is tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

What is the SMILES notation for tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The canonical SMILES for tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is C=CC[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@H]([C@H](C)Cl)[C@H]1OC(SC)[C@H](O)C(O)C1O.

What is the InChIKey of tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The InChIKey is JTXUTCQOUXQZHQ-AMPACTMWSA-N. The full InChI is InChI=1S/C26H43ClN2O8S/c1-7-8-14-9-10-35-21-15(11-14)12-29(25(34)37-26(3,4)5)17(21)23(33)28-16(13(2)27)22-19(31)18(30)20(32)24(36-22)38-6/h7,13-22,24,30-32H,1,8-12H2,2-6H3,(H,28,33)/t13-,14+,15-,16+,17-,18?,19?,20+,21+,22+,24?/m0/s1.

What are the key properties of tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 579.16 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 174087370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).