tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate

C20H41NO4Si — CID 89080770

IUPACtert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
SMILESC=C(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C20H41NO4Si/c1-12-14(2)17(21-18(23)24-19(4,5)6)16(13-15(3)22)25-26(10,11)20(7,8)9/h14,16-17,22H,3,12-13H2,1-2,4-11H3,(H,21,23)/t14-,16+,17+/m0/s1
InChIKeyNYBZRESKUREDIA-USXIJHARSA-N
MW387.64 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate

tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate (PubChem CID 89080770) has the molecular formula C20H41NO4Si and a molecular weight of 387.64 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
PubChem CID89080770
Molecular FormulaC20H41NO4Si
Molecular Weight387.64 g/mol
Exact Mass387.28
IUPAC Nametert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
SMILESC=C(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C20H41NO4Si/c1-12-14(2)17(21-18(23)24-19(4,5)6)16(13-15(3)22)25-26(10,11)20(7,8)9/h14,16-17,22H,3,12-13H2,1-2,4-11H3,(H,21,23)/t14-,16+,17+/m0/s1
InChIKeyNYBZRESKUREDIA-USXIJHARSA-N
XLogP5.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
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

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11662531
tert-butyl N-[(2S,3S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxypentan-3-yl]carbamate
CID 91455667
ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 132565041
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174136590
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate
CID 101252494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate (CID 89080770) is tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate is C=C(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate?
The InChIKey is NYBZRESKUREDIA-USXIJHARSA-N. The full InChI is InChI=1S/C20H41NO4Si/c1-12-14(2)17(21-18(23)24-19(4,5)6)16(13-15(3)22)25-26(10,11)20(7,8)9/h14,16-17,22H,3,12-13H2,1-2,4-11H3,(H,21,23)/t14-,16+,17+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate?
tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate has a molecular weight of 387.64 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate is sourced from PubChem (CID 89080770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).