[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate

C38H77NO5Si2Sn — CID 177496074

IUPAC[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate
SMILESCCCC[Sn](/C=C/CC[C@H](OC(N)=O)[C@H](/C=C/[C@H](CCCC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C26H50NO5Si2.3C4H9.Sn/c1-12-13-17-22(30-24(27)29)23(32-34(10,11)26(5,6)7)19-18-21(16-14-15-20-28)31-33(8,9)25(2,3)4;3*1-3-4-2;/h1,12,18-23H,13-17H2,2-11H3,(H2,27,29);3*1,3-4H2,2H3;/b12-1?,19-18+;;;;/t21-,22-,23-;;;;/m0..../s1
InChIKeyXZFDVPQTCSAREV-DLCOJMPSSA-N
MW802.92 g/mol
LogP11.88
Rot. Bonds25

About [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate

[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate (PubChem CID 177496074) has the molecular formula C38H77NO5Si2Sn and a molecular weight of 802.92 g/mol. Its IUPAC name is [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate.

Molecular Properties

Compound Name[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate
PubChem CID177496074
Molecular FormulaC38H77NO5Si2Sn
Molecular Weight802.92 g/mol
Exact Mass803.44
IUPAC Name[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate
SMILESCCCC[Sn](/C=C/CC[C@H](OC(N)=O)[C@H](/C=C/[C@H](CCCC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C26H50NO5Si2.3C4H9.Sn/c1-12-13-17-22(30-24(27)29)23(32-34(10,11)26(5,6)7)19-18-21(16-14-15-20-28)31-33(8,9)25(2,3)4;3*1-3-4-2;/h1,12,18-23H,13-17H2,2-11H3,(H2,27,29);3*1,3-4H2,2H3;/b12-1?,19-18+;;;;/t21-,22-,23-;;;;/m0..../s1
InChIKeyXZFDVPQTCSAREV-DLCOJMPSSA-N
XLogP11.88
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate with MolForge

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Related Compounds

tert-butyl-dimethyl-[(3R)-1-tributylstannyloct-1-en-3-yl]oxysilane
CID 173153144
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
CID 57407910
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055
[(1R,2S)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-2-tributylstannylethenyl]pentoxy]-tert-butyl-dimethylsilane
CID 10700411
(1E,3S,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-bis(tributylstannyl)hexa-1,5-dien-3-ol
CID 177475405
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 11365820
[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate
CID 11513609
trimethyl-[(E)-1-tributylstannyloct-1-en-3-yl]oxysilane
CID 19846630
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 10490533
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454

Frequently Asked Questions

What is the IUPAC name of [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate?
The IUPAC name of [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate (CID 177496074) is [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate.
What is the SMILES notation for [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate?
The canonical SMILES for [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate is CCCC[Sn](/C=C/CC[C@H](OC(N)=O)[C@H](/C=C/[C@H](CCCC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate?
The InChIKey is XZFDVPQTCSAREV-DLCOJMPSSA-N. The full InChI is InChI=1S/C26H50NO5Si2.3C4H9.Sn/c1-12-13-17-22(30-24(27)29)23(32-34(10,11)26(5,6)7)19-18-21(16-14-15-20-28)31-33(8,9)25(2,3)4;3*1-3-4-2;/h1,12,18-23H,13-17H2,2-11H3,(H2,27,29);3*1,3-4H2,2H3;/b12-1?,19-18+;;;;/t21-,22-,23-;;;;/m0..../s1.
What are the key properties of [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate?
[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate has a molecular weight of 802.92 g/mol, XLogP of 11.88, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate is sourced from PubChem (CID 177496074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).