tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

C22H35Cl3O7 — CID 11260882

IUPACtert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H35Cl3O7/c1-9-10-13(2)17(31-19(29)30-12-22(23,24)25)14(3)18(28)21(7,8)15(26)11-16(27)32-20(4,5)6/h9,13-15,17,26H,1,10-12H2,2-8H3/t13-,14+,15-,17-/m0/s1
InChIKeyDYGPEYHRPNLULD-IVSAIRAKSA-N
MW517.87 g/mol
LogP5.41
Rot. Bonds11

About tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (PubChem CID 11260882) has the molecular formula C22H35Cl3O7 and a molecular weight of 517.87 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
PubChem CID11260882
Molecular FormulaC22H35Cl3O7
Molecular Weight517.87 g/mol
Exact Mass516.14
IUPAC Nametert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H35Cl3O7/c1-9-10-13(2)17(31-19(29)30-12-22(23,24)25)14(3)18(28)21(7,8)15(26)11-16(27)32-20(4,5)6/h9,13-15,17,26H,1,10-12H2,2-8H3/t13-,14+,15-,17-/m0/s1
InChIKeyDYGPEYHRPNLULD-IVSAIRAKSA-N
XLogP5.41
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 55.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The IUPAC name of tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (CID 11260882) is tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The canonical SMILES for tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The InChIKey is DYGPEYHRPNLULD-IVSAIRAKSA-N. The full InChI is InChI=1S/C22H35Cl3O7/c1-9-10-13(2)17(31-19(29)30-12-22(23,24)25)14(3)18(28)21(7,8)15(26)11-16(27)32-20(4,5)6/h9,13-15,17,26H,1,10-12H2,2-8H3/t13-,14+,15-,17-/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate has a molecular weight of 517.87 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is sourced from PubChem (CID 11260882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).