(E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide

C19H35ClINO3Si — CID 25128578

IUPAC(E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide
SMILESCON(C)C(=O)[C@@H](CC/C=C(\C)CCl)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35ClINO3Si/c1-15(14-20)10-9-11-16(18(23)22(5)24-6)17(12-13-21)25-26(7,8)19(2,3)4/h10,12-13,16-17H,9,11,14H2,1-8H3/b13-12+,15-10+/t16-,17+/m0/s1
InChIKeyVBZRHMSSPXNPES-CLWMIHADSA-N
MW515.94 g/mol
LogP5.93
Rot. Bonds10

About (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide

(E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide (PubChem CID 25128578) has the molecular formula C19H35ClINO3Si and a molecular weight of 515.94 g/mol. Its IUPAC name is (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide.

Molecular Properties

Compound Name(E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide
PubChem CID25128578
Molecular FormulaC19H35ClINO3Si
Molecular Weight515.94 g/mol
Exact Mass515.11
IUPAC Name(E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide
SMILESCON(C)C(=O)[C@@H](CC/C=C(\C)CCl)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35ClINO3Si/c1-15(14-20)10-9-11-16(18(23)22(5)24-6)17(12-13-21)25-26(7,8)19(2,3)4/h10,12-13,16-17H,9,11,14H2,1-8H3/b13-12+,15-10+/t16-,17+/m0/s1
InChIKeyVBZRHMSSPXNPES-CLWMIHADSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide?
The IUPAC name of (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide (CID 25128578) is (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide.
What is the SMILES notation for (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide?
The canonical SMILES for (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide is CON(C)C(=O)[C@@H](CC/C=C(\C)CCl)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide?
The InChIKey is VBZRHMSSPXNPES-CLWMIHADSA-N. The full InChI is InChI=1S/C19H35ClINO3Si/c1-15(14-20)10-9-11-16(18(23)22(5)24-6)17(12-13-21)25-26(7,8)19(2,3)4/h10,12-13,16-17H,9,11,14H2,1-8H3/b13-12+,15-10+/t16-,17+/m0/s1.
What are the key properties of (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide?
(E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide has a molecular weight of 515.94 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-7-chloro-N-methoxy-N,6-dimethylhept-5-enamide is sourced from PubChem (CID 25128578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).