tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate

C21H39NO5S — CID 123743553

IUPACtert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
SMILESCSCCC1CCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C1OCC(C)C
InChIInChI=1S/C21H39NO5S/c1-14(2)13-25-18-15(3)26-19(23)17(22-20(24)27-21(4,5)6)10-8-9-16(18)11-12-28-7/h14-18H,8-13H2,1-7H3,(H,22,24)
InChIKeyIUGWVGMXEGVAGM-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate

tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate (PubChem CID 123743553) has the molecular formula C21H39NO5S and a molecular weight of 417.61 g/mol. Its IUPAC name is tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
PubChem CID123743553
Molecular FormulaC21H39NO5S
Molecular Weight417.61 g/mol
Exact Mass417.25
IUPAC Nametert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
SMILESCSCCC1CCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C1OCC(C)C
InChIInChI=1S/C21H39NO5S/c1-14(2)13-25-18-15(3)26-19(23)17(22-20(24)27-21(4,5)6)10-8-9-16(18)11-12-28-7/h14-18H,8-13H2,1-7H3,(H,22,24)
InChIKeyIUGWVGMXEGVAGM-UHFFFAOYSA-N
XLogP4.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501798
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylprop-2-enoxy)-2-oxo-8-propyloxecan-3-yl]acetate;tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylpropoxy)-2-oxo-8-propyloxecan-3-yl]acetate
CID 158928283
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate (CID 123743553) is tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate is CSCCC1CCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C1OCC(C)C.
What is the InChIKey of tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate?
The InChIKey is IUGWVGMXEGVAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5S/c1-14(2)13-25-18-15(3)26-19(23)17(22-20(24)27-21(4,5)6)10-8-9-16(18)11-12-28-7/h14-18H,8-13H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate?
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate has a molecular weight of 417.61 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate is sourced from PubChem (CID 123743553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).