tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane

C36H72O3Si2Sn — CID 172847084

IUPACtert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C/C=C\[C@H]1O[C@H]1/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C
InChIInChI=1S/C24H45O3Si2.3C4H9.Sn/c1-13-16-21(27-29(11,12)23(3,4)5)24(6,7)22(26-28(8,9)10)18-15-17-20-19(14-2)25-20;3*1-3-4-2;/h2,13-17,19-22H,18H2,1,3-12H3;3*1,3-4H2,2H3;/b14-2?,16-13+,17-15-;;;;/t19-,20+,21-,22-;;;;/m0..../s1
InChIKeyXOKHQALWKAXFKU-AFTQBKTKSA-N
MW727.85 g/mol
LogP11.86
Rot. Bonds21

About tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane

tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane (PubChem CID 172847084) has the molecular formula C36H72O3Si2Sn and a molecular weight of 727.85 g/mol. Its IUPAC name is tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane
PubChem CID172847084
Molecular FormulaC36H72O3Si2Sn
Molecular Weight727.85 g/mol
Exact Mass728.40
IUPAC Nametert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C/C=C\[C@H]1O[C@H]1/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C
InChIInChI=1S/C24H45O3Si2.3C4H9.Sn/c1-13-16-21(27-29(11,12)23(3,4)5)24(6,7)22(26-28(8,9)10)18-15-17-20-19(14-2)25-20;3*1-3-4-2;/h2,13-17,19-22H,18H2,1,3-12H3;3*1,3-4H2,2H3;/b14-2?,16-13+,17-15-;;;;/t19-,20+,21-,22-;;;;/m0..../s1
InChIKeyXOKHQALWKAXFKU-AFTQBKTKSA-N
XLogP11.86
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane (CID 172847084) is tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C/C=C\[C@H]1O[C@H]1/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane?
The InChIKey is XOKHQALWKAXFKU-AFTQBKTKSA-N. The full InChI is InChI=1S/C24H45O3Si2.3C4H9.Sn/c1-13-16-21(27-29(11,12)23(3,4)5)24(6,7)22(26-28(8,9)10)18-15-17-20-19(14-2)25-20;3*1-3-4-2;/h2,13-17,19-22H,18H2,1,3-12H3;3*1,3-4H2,2H3;/b14-2?,16-13+,17-15-;;;;/t19-,20+,21-,22-;;;;/m0..../s1.
What are the key properties of tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane?
tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane has a molecular weight of 727.85 g/mol, XLogP of 11.86, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-6-[(2R,3S)-3-[(E)-2-tributylstannylethenyl]oxiran-2-yl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane is sourced from PubChem (CID 172847084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).