S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate

C28H40O4S2 — CID 11092373

About S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate

S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate (PubChem CID 11092373) has the molecular formula C28H40O4S2 and a molecular weight of 504.76 g/mol. Its IUPAC name is S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate.

Molecular Properties

• Compound Name: S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate
• PubChem CID: 11092373
• Molecular Formula: C28H40O4S2
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.24
• IUPAC Name: S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate
• SMILES: CC(C)(C)SC(=O)C(CC[C@H](O)C(C)(C)O)C1CCC2=C(Sc3ccccc3)C(=O)CCC21C
• InChI: InChI=1S/C28H40O4S2/c1-26(2,3)34-25(31)19(12-15-23(30)27(4,5)32)20-13-14-21-24(22(29)16-17-28(20,21)6)33-18-10-8-7-9-11-18/h7-11,19-20,23,30,32H,12-17H2,1-6H3/t19?,20?,23-,28?/m0/s1
• InChIKey: JZBUOBLYCWJQDR-FAVSNRQSSA-N
• XLogP: 6.40
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate?

The IUPAC name of S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate (CID 11092373) is S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate.

What is the SMILES notation for S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate?

The canonical SMILES for S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate is CC(C)(C)SC(=O)C(CC[C@H](O)C(C)(C)O)C1CCC2=C(Sc3ccccc3)C(=O)CCC21C.

What is the InChIKey of S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate?

The InChIKey is JZBUOBLYCWJQDR-FAVSNRQSSA-N. The full InChI is InChI=1S/C28H40O4S2/c1-26(2,3)34-25(31)19(12-15-23(30)27(4,5)32)20-13-14-21-24(22(29)16-17-28(20,21)6)33-18-10-8-7-9-11-18/h7-11,19-20,23,30,32H,12-17H2,1-6H3/t19?,20?,23-,28?/m0/s1.

What are the key properties of S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate?

S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate has a molecular weight of 504.76 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate is sourced from PubChem (CID 11092373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).