[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate

C19H32O8S — CID 159609308

IUPAC[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
SMILESC[C@@H](OC(=O)CCCSC(=O)O[C@H](C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C19H32O8S/c1-12(25-15(21)18(3,4)5)24-14(20)10-9-11-28-17(23)27-13(2)26-16(22)19(6,7)8/h12-13H,9-11H2,1-8H3/t12-,13+/m0/s1
InChIKeyZWMQHIDNOYRYGQ-QWHCGFSZSA-N
MW420.52 g/mol
LogP4.05
Rot. Bonds8

About [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate

[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 159609308) has the molecular formula C19H32O8S and a molecular weight of 420.52 g/mol. Its IUPAC name is [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
PubChem CID159609308
Molecular FormulaC19H32O8S
Molecular Weight420.52 g/mol
Exact Mass420.18
IUPAC Name[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
SMILESC[C@@H](OC(=O)CCCSC(=O)O[C@H](C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C19H32O8S/c1-12(25-15(21)18(3,4)5)24-14(20)10-9-11-28-17(23)27-13(2)26-16(22)19(6,7)8/h12-13H,9-11H2,1-8H3/t12-,13+/m0/s1
InChIKeyZWMQHIDNOYRYGQ-QWHCGFSZSA-N
XLogP4.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
CID 157352504
1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
CID 25155293
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
bis(1-methoxycarbonyloxyethyl) nonanedioate
CID 91318095
1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
CID 126709601
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
propan-2-yl 4-carbamimidoylsulfanylbutanoate
CID 71563976
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
CID 142436708

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate (CID 159609308) is [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate is C[C@@H](OC(=O)CCCSC(=O)O[C@H](C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is ZWMQHIDNOYRYGQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H32O8S/c1-12(25-15(21)18(3,4)5)24-14(20)10-9-11-28-17(23)27-13(2)26-16(22)19(6,7)8/h12-13H,9-11H2,1-8H3/t12-,13+/m0/s1.
What are the key properties of [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate?
[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 420.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 159609308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).