tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C68H105NO15S — CID 91530286

IUPACtert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC(C)COC(C)OC(=O)C1C2CC(C1C(=O)O)C1C3CC(C(C)C3C)C21.CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)NSOOC3CCCCC3)C21.CCOC(C)OC(=O)C1C2CC(C1C(=O)O)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C26H41NO5S.C22H34O5.C20H30O5/c1-13-14(2)17-11-16(13)20-18-12-19(21(17)20)23(25(29)30-26(3,4)5)22(18)24(28)27-33-32-31-15-9-7-6-8-10-15;1-9(2)8-26-12(5)27-22(25)20-16-7-15(19(20)21(23)24)17-13-6-14(18(16)17)11(4)10(13)3;1-5-24-10(4)25-20(23)18-14-7-13(17(18)19(21)22)15-11-6-12(16(14)15)9(3)8(11)2/h13-23H,6-12H2,1-5H3,(H,27,28);9-20H,6-8H2,1-5H3,(H,23,24);8-18H,5-7H2,1-4H3,(H,21,22)
InChIKeyRGXLXSNZDKSXSW-UHFFFAOYSA-N
MW1208.65 g/mol
LogP12.03
Rot. Bonds17

About tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 91530286) has the molecular formula C68H105NO15S and a molecular weight of 1208.65 g/mol. Its IUPAC name is tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID91530286
Molecular FormulaC68H105NO15S
Molecular Weight1208.65 g/mol
Exact Mass1207.72
IUPAC Nametert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC(C)COC(C)OC(=O)C1C2CC(C1C(=O)O)C1C3CC(C(C)C3C)C21.CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)NSOOC3CCCCC3)C21.CCOC(C)OC(=O)C1C2CC(C1C(=O)O)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C26H41NO5S.C22H34O5.C20H30O5/c1-13-14(2)17-11-16(13)20-18-12-19(21(17)20)23(25(29)30-26(3,4)5)22(18)24(28)27-33-32-31-15-9-7-6-8-10-15;1-9(2)8-26-12(5)27-22(25)20-16-7-15(19(20)21(23)24)17-13-6-14(18(16)17)11(4)10(13)3;1-5-24-10(4)25-20(23)18-14-7-13(17(18)19(21)22)15-11-6-12(16(14)15)9(3)8(11)2/h13-23H,6-12H2,1-5H3,(H,27,28);9-20H,6-8H2,1-5H3,(H,23,24);8-18H,5-7H2,1-4H3,(H,21,22)
InChIKeyRGXLXSNZDKSXSW-UHFFFAOYSA-N
XLogP12.03
TPSA219.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.65
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid with MolForge

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Related Compounds

5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[1-(methanesulfonamidooxy)ethenyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 91436312
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid
CID 91543007
5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719536
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 91079630
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
CID 56777321
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 161393028
tert-butyl N-ethyl-N-[2-[(3-methylcyclohexyl)amino]ethyl]carbamate
CID 103698959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 91530286) is tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is CC(C)COC(C)OC(=O)C1C2CC(C1C(=O)O)C1C3CC(C(C)C3C)C21.CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)NSOOC3CCCCC3)C21.CCOC(C)OC(=O)C1C2CC(C1C(=O)O)C1C3CC(C(C)C3C)C21.
What is the InChIKey of tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is RGXLXSNZDKSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO5S.C22H34O5.C20H30O5/c1-13-14(2)17-11-16(13)20-18-12-19(21(17)20)23(25(29)30-26(3,4)5)22(18)24(28)27-33-32-31-15-9-7-6-8-10-15;1-9(2)8-26-12(5)27-22(25)20-16-7-15(19(20)21(23)24)17-13-6-14(18(16)17)11(4)10(13)3;1-5-24-10(4)25-20(23)18-14-7-13(17(18)19(21)22)15-11-6-12(16(14)15)9(3)8(11)2/h13-23H,6-12H2,1-5H3,(H,27,28);9-20H,6-8H2,1-5H3,(H,23,24);8-18H,5-7H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 1208.65 g/mol, XLogP of 12.03, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(cyclohexylperoxysulfanylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;9,10-dimethyl-5-[1-(2-methylpropoxy)ethoxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid;5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 91530286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).