[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate

C21H43NO4Si — CID 11003928

IUPAC[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCO[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C21H43NO4Si/c1-15(2)22(16(3)4)20(23)25-14-13-17(5)19(24-10)18(6)26-27(11,12)21(7,8)9/h13-19H,1-12H3/b14-13-/t17-,18-,19-/m0/s1
InChIKeyJMOGDRYVZABCNH-YYVKSZEZSA-N
MW401.66 g/mol
LogP5.82
Rot. Bonds9

About [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate

[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate (PubChem CID 11003928) has the molecular formula C21H43NO4Si and a molecular weight of 401.66 g/mol. Its IUPAC name is [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate
PubChem CID11003928
Molecular FormulaC21H43NO4Si
Molecular Weight401.66 g/mol
Exact Mass401.30
IUPAC Name[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCO[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C21H43NO4Si/c1-15(2)22(16(3)4)20(23)25-14-13-17(5)19(24-10)18(6)26-27(11,12)21(7,8)9/h13-19H,1-12H3/b14-13-/t17-,18-,19-/m0/s1
InChIKeyJMOGDRYVZABCNH-YYVKSZEZSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(Z,3S,4R)-3,5-dimethyl-4-tri(propan-2-yl)silyloxyhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 11133718
[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 101418704
[(Z,3R,4S)-3,5-dimethyl-4-triethylsilyloxyhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 12031137
[(E,3R,4S)-4-hydroxy-5-methyl-3-trimethylsilylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 135050712
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate
CID 101168220
(3S,4R,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]hexanoyl chloride
CID 10864320
methyl (2R,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10879449
methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
CID 100924638
(E,5S,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloct-3-en-2-ol
CID 11732481
[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
CID 101263760
[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11060439

Frequently Asked Questions

What is the IUPAC name of [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate (CID 11003928) is [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate is CO[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is JMOGDRYVZABCNH-YYVKSZEZSA-N. The full InChI is InChI=1S/C21H43NO4Si/c1-15(2)22(16(3)4)20(23)25-14-13-17(5)19(24-10)18(6)26-27(11,12)21(7,8)9/h13-19H,1-12H3/b14-13-/t17-,18-,19-/m0/s1.
What are the key properties of [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 401.66 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11003928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).