S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate

C31H46O5S2 — CID 15385409

About S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate

S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate (PubChem CID 15385409) has the molecular formula C31H46O5S2 and a molecular weight of 562.84 g/mol. Its IUPAC name is S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate.

Molecular Properties

• Compound Name: S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
• PubChem CID: 15385409
• Molecular Formula: C31H46O5S2
• Molecular Weight: 562.84 g/mol
• Exact Mass: 562.28
• IUPAC Name: S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
• SMILES: CC1(C)O[C@@H](CC[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC(=O)[C@@]2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1
• InChI: InChI=1S/C31H46O5S2/c1-28(2,3)38-27(34)23(14-17-26-29(4,5)36-30(6,7)35-26)24-15-16-25(33)31(24,8)19-18-21(32)20-37-22-12-10-9-11-13-22/h9-13,23-24,26H,14-20H2,1-8H3/t23-,24-,26-,31-/m0/s1
• InChIKey: ZGIGGXGEZGYTFK-LVTIGBGGSA-N
• XLogP: 7.50
• TPSA: 69.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.84
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?

The IUPAC name of S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate (CID 15385409) is S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate.

What is the SMILES notation for S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?

The canonical SMILES for S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate is CC1(C)O[C@@H](CC[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC(=O)[C@@]2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1.

What is the InChIKey of S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?

The InChIKey is ZGIGGXGEZGYTFK-LVTIGBGGSA-N. The full InChI is InChI=1S/C31H46O5S2/c1-28(2,3)38-27(34)23(14-17-26-29(4,5)36-30(6,7)35-26)24-15-16-25(33)31(24,8)19-18-21(32)20-37-22-12-10-9-11-13-22/h9-13,23-24,26H,14-20H2,1-8H3/t23-,24-,26-,31-/m0/s1.

What are the key properties of S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?

S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate has a molecular weight of 562.84 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate is sourced from PubChem (CID 15385409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).