(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one

C32H40N2O6SSi — CID 59512777

About (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one

(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one (PubChem CID 59512777) has the molecular formula C32H40N2O6SSi and a molecular weight of 608.83 g/mol. Its IUPAC name is (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one.

Molecular Properties

• Compound Name: (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one
• PubChem CID: 59512777
• Molecular Formula: C32H40N2O6SSi
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.24
• IUPAC Name: (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one
• SMILES: CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)c3ccccc3)C=C[C@@H]12
• InChI: InChI=1S/C32H40N2O6SSi/c1-31(2,3)42(6,7)40-29-24(41(37)22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-39-27)38-20-21-14-10-8-11-15-21/h8-19,23-24,26,29,36H,20H2,1-7H3/t23-,24+,26-,29+,32+,41?/m0/s1
• InChIKey: PJTXSRMUPPQRPJ-IOGWGNCNSA-N
• XLogP: 5.54
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one?

The IUPAC name of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one (CID 59512777) is (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one.

What is the SMILES notation for (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one?

The canonical SMILES for (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)c3ccccc3)C=C[C@@H]12.

What is the InChIKey of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one?

The InChIKey is PJTXSRMUPPQRPJ-IOGWGNCNSA-N. The full InChI is InChI=1S/C32H40N2O6SSi/c1-31(2,3)42(6,7)40-29-24(41(37)22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-39-27)38-20-21-14-10-8-11-15-21/h8-19,23-24,26,29,36H,20H2,1-7H3/t23-,24+,26-,29+,32+,41?/m0/s1.

What are the key properties of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one?

(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one has a molecular weight of 608.83 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one is sourced from PubChem (CID 59512777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).