tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

C22H35Cl3O7 — CID 59922941

IUPACtert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CC[C@H](C)[C@@H](CC(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H35Cl3O7/c1-9-10-14(2)15(31-19(28)30-13-22(23,24)25)11-16(26)21(6,7)17(29-8)12-18(27)32-20(3,4)5/h9,14-15,17H,1,10-13H2,2-8H3/t14-,15+,17-/m0/s1
InChIKeyQZAHRHRIFSGHTK-UXLLHSPISA-N
MW517.87 g/mol
LogP5.82
Rot. Bonds12

About tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (PubChem CID 59922941) has the molecular formula C22H35Cl3O7 and a molecular weight of 517.87 g/mol. Its IUPAC name is tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.

Molecular Properties

Compound Nametert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
PubChem CID59922941
Molecular FormulaC22H35Cl3O7
Molecular Weight517.87 g/mol
Exact Mass516.14
IUPAC Nametert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CC[C@H](C)[C@@H](CC(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H35Cl3O7/c1-9-10-14(2)15(31-19(28)30-13-22(23,24)25)11-16(26)21(6,7)17(29-8)12-18(27)32-20(3,4)5/h9,14-15,17H,1,10-13H2,2-8H3/t14-,15+,17-/m0/s1
InChIKeyQZAHRHRIFSGHTK-UXLLHSPISA-N
XLogP5.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59893340
tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate
CID 59076133
[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
CID 89109812
tert-butyl (6R,8S,10E,12Z,15S,16E)-15-azido-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoate
CID 59926294
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one
CID 159779227
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 155120910
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 89109852
tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
CID 86054073

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The IUPAC name of tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (CID 59922941) is tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.
What is the SMILES notation for tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The canonical SMILES for tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is C=CC[C@H](C)[C@@H](CC(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The InChIKey is QZAHRHRIFSGHTK-UXLLHSPISA-N. The full InChI is InChI=1S/C22H35Cl3O7/c1-9-10-14(2)15(31-19(28)30-13-22(23,24)25)11-16(26)21(6,7)17(29-8)12-18(27)32-20(3,4)5/h9,14-15,17H,1,10-13H2,2-8H3/t14-,15+,17-/m0/s1.
What are the key properties of tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate has a molecular weight of 517.87 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is sourced from PubChem (CID 59922941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).