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

C30H44O5S2 — CID 11444205

IUPACS-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
SMILESCC1(C)O[C@@H](C[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC(=O)[C@@]2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1
InChIInChI=1S/C30H44O5S2/c1-27(2,3)37-26(33)22(18-25-28(4,5)35-29(6,7)34-25)23-14-15-24(32)30(23,8)17-16-20(31)19-36-21-12-10-9-11-13-21/h9-13,22-23,25H,14-19H2,1-8H3/t22-,23-,25-,30-/m0/s1
InChIKeyOXVRAWPRUANWHV-RNIXSPGKSA-N
MW548.81 g/mol
LogP7.11
Rot. Bonds10

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

S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate (PubChem CID 11444205) has the molecular formula C30H44O5S2 and a molecular weight of 548.81 g/mol. Its IUPAC name is S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
PubChem CID11444205
Molecular FormulaC30H44O5S2
Molecular Weight548.81 g/mol
Exact Mass548.26
IUPAC NameS-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
SMILESCC1(C)O[C@@H](C[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC(=O)[C@@]2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1
InChIInChI=1S/C30H44O5S2/c1-27(2,3)37-26(33)22(18-25-28(4,5)35-29(6,7)34-25)23-14-15-24(32)30(23,8)17-16-20(31)19-36-21-12-10-9-11-13-21/h9-13,22-23,25H,14-19H2,1-8H3/t22-,23-,25-,30-/m0/s1
InChIKeyOXVRAWPRUANWHV-RNIXSPGKSA-N
XLogP7.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
The IUPAC name of S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate (CID 11444205) is S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate.
What is the SMILES notation for S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
The canonical SMILES for S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate is CC1(C)O[C@@H](C[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]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
The InChIKey is OXVRAWPRUANWHV-RNIXSPGKSA-N. The full InChI is InChI=1S/C30H44O5S2/c1-27(2,3)37-26(33)22(18-25-28(4,5)35-29(6,7)34-25)23-14-15-24(32)30(23,8)17-16-20(31)19-36-21-12-10-9-11-13-21/h9-13,22-23,25H,14-19H2,1-8H3/t22-,23-,25-,30-/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]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate has a molecular weight of 548.81 g/mol, XLogP of 7.11, 10 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]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate is sourced from PubChem (CID 11444205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).