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

C31H46O5S2 — CID 5247697

IUPACS-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate
SMILESCC1(C)OC(CCC(C(=O)SC(C)(C)C)C2CCC(=O)C2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1
InChIInChI=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
InChIKeyZGIGGXGEZGYTFK-UHFFFAOYSA-N
MW562.84 g/mol
LogP7.50
Rot. Bonds11

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

S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate (PubChem CID 5247697) has the molecular formula C31H46O5S2 and a molecular weight of 562.84 g/mol. Its IUPAC name is S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate
PubChem CID5247697
Molecular FormulaC31H46O5S2
Molecular Weight562.84 g/mol
Exact Mass562.28
IUPAC NameS-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate
SMILESCC1(C)OC(CCC(C(=O)SC(C)(C)C)C2CCC(=O)C2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1
InChIInChI=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
InChIKeyZGIGGXGEZGYTFK-UHFFFAOYSA-N
XLogP7.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10864666
S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
CID 11226380
2-Ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 142660649
S-tert-butyl (2R)-2-[(1R,7aR)-7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10973607
S-tert-butyl (2S)-2-[(1S,7aS)-7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
CID 11295507
2-[[(4R)-2,2-Dimethyl-1,3-dioxolan-4-YL](phenylsulfanyl)methyl]-1,3-cycloheptanedione
CID 11336994
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 11348217
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
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
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 53423673
2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione
CID 93971234
2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione
CID 93971235

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate?
The IUPAC name of S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate (CID 5247697) is S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate.
What is the SMILES notation for S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate?
The canonical SMILES for S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate is CC1(C)OC(CCC(C(=O)SC(C)(C)C)C2CCC(=O)C2(C)CCC(=O)CSc2ccccc2)C(C)(C)O1.
What is the InChIKey of S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate?
The InChIKey is ZGIGGXGEZGYTFK-UHFFFAOYSA-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.
What are the key properties of S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate?
S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(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 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate is sourced from PubChem (CID 5247697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).