tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate

C29H41NO4Si — CID 102450325

IUPACtert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
SMILESC=CC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-9-17-24(31)26(30-27(32)33-28(3,4)5)25(10-2)34-35(29(6,7)8,22-18-13-11-14-19-22)23-20-15-12-16-21-23/h9-16,18-21,24-26,31H,1-2,17H2,3-8H3,(H,30,32)/t24-,25-,26+/m1/s1
InChIKeyYGKKEKIMASKHAM-CYXNTTPDSA-N
MW495.74 g/mol
LogP4.95
Rot. Bonds10

About tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate

tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate (PubChem CID 102450325) has the molecular formula C29H41NO4Si and a molecular weight of 495.74 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
PubChem CID102450325
Molecular FormulaC29H41NO4Si
Molecular Weight495.74 g/mol
Exact Mass495.28
IUPAC Nametert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
SMILESC=CC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-9-17-24(31)26(30-27(32)33-28(3,4)5)25(10-2)34-35(29(6,7)8,22-18-13-11-14-19-22)23-20-15-12-16-21-23/h9-16,18-21,24-26,31H,1-2,17H2,3-8H3,(H,30,32)/t24-,25-,26+/m1/s1
InChIKeyYGKKEKIMASKHAM-CYXNTTPDSA-N
XLogP4.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate
CID 54754730
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
CID 53354852
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-4-en-1-ol
CID 175160919
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958
tert-butyl N-[(2R,3S)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 10698118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate (CID 102450325) is tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate is C=CC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate?
The InChIKey is YGKKEKIMASKHAM-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H41NO4Si/c1-9-17-24(31)26(30-27(32)33-28(3,4)5)25(10-2)34-35(29(6,7)8,22-18-13-11-14-19-22)23-20-15-12-16-21-23/h9-16,18-21,24-26,31H,1-2,17H2,3-8H3,(H,30,32)/t24-,25-,26+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate?
tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate has a molecular weight of 495.74 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate is sourced from PubChem (CID 102450325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).