benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate

C44H85NO5Si3 — CID 134852258

IUPACbenzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
SMILESCCCCCCCCCCC/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H85NO5Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31-34-39(49-52(13,14)43(5,6)7)40(50-53(15,16)44(8,9)10)38(36-48-51(11,12)42(2,3)4)45-41(46)47-35-37-32-29-28-30-33-37/h27-33,38-40H,17-26,34-36H2,1-16H3,(H,45,46)/b31-27+/t38-,39+,40-/m0/s1
InChIKeyFKAPJWPFZVDRFV-OMRYSWJSSA-N
MW792.42 g/mol
LogP13.95
Rot. Bonds24

About benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate

benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate (PubChem CID 134852258) has the molecular formula C44H85NO5Si3 and a molecular weight of 792.42 g/mol. Its IUPAC name is benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
PubChem CID134852258
Molecular FormulaC44H85NO5Si3
Molecular Weight792.42 g/mol
Exact Mass791.57
IUPAC Namebenzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
SMILESCCCCCCCCCCC/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H85NO5Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31-34-39(49-52(13,14)43(5,6)7)40(50-53(15,16)44(8,9)10)38(36-48-51(11,12)42(2,3)4)45-41(46)47-35-37-32-29-28-30-33-37/h27-33,38-40H,17-26,34-36H2,1-16H3,(H,45,46)/b31-27+/t38-,39+,40-/m0/s1
InChIKeyFKAPJWPFZVDRFV-OMRYSWJSSA-N
XLogP13.95
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 513.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide
CID 123163546
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264328
benzyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
CID 142613828
tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10918211
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate (CID 134852258) is benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate is CCCCCCCCCCC/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate?
The InChIKey is FKAPJWPFZVDRFV-OMRYSWJSSA-N. The full InChI is InChI=1S/C44H85NO5Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31-34-39(49-52(13,14)43(5,6)7)40(50-53(15,16)44(8,9)10)38(36-48-51(11,12)42(2,3)4)45-41(46)47-35-37-32-29-28-30-33-37/h27-33,38-40H,17-26,34-36H2,1-16H3,(H,45,46)/b31-27+/t38-,39+,40-/m0/s1.
What are the key properties of benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate?
benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate has a molecular weight of 792.42 g/mol, XLogP of 13.95, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate is sourced from PubChem (CID 134852258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).