(1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one

C38H76O3Si2Sn — CID 135035937

IUPAC(1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one
SMILESCCCC[Sn](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C26H49O3Si2.3C4H9.Sn/c1-15-23(29-31(13,14)26(8,9)10)22(4)24(27)21(3)18-16-17-20(2)19-28-30(11,12)25(5,6)7;3*1-3-4-2;/h1,15-18,20,22-23H,19H2,2-14H3;3*1,3-4H2,2H3;/b15-1?,17-16+,21-18+;;;;/t20-,22-,23+;;;;/m0..../s1
InChIKeyUSDRAHVTSANODB-WGILMBODSA-N
MW755.91 g/mol
LogP12.69
Rot. Bonds21

About (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one

(1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one (PubChem CID 135035937) has the molecular formula C38H76O3Si2Sn and a molecular weight of 755.91 g/mol. Its IUPAC name is (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one.

Molecular Properties

Compound Name(1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one
PubChem CID135035937
Molecular FormulaC38H76O3Si2Sn
Molecular Weight755.91 g/mol
Exact Mass756.44
IUPAC Name(1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one
SMILESCCCC[Sn](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C26H49O3Si2.3C4H9.Sn/c1-15-23(29-31(13,14)26(8,9)10)22(4)24(27)21(3)18-16-17-20(2)19-28-30(11,12)25(5,6)7;3*1-3-4-2;/h1,15-18,20,22-23H,19H2,2-14H3;3*1,3-4H2,2H3;/b15-1?,17-16+,21-18+;;;;/t20-,22-,23+;;;;/m0..../s1
InChIKeyUSDRAHVTSANODB-WGILMBODSA-N
XLogP12.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one?
The IUPAC name of (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one (CID 135035937) is (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one.
What is the SMILES notation for (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one?
The canonical SMILES for (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one is CCCC[Sn](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one?
The InChIKey is USDRAHVTSANODB-WGILMBODSA-N. The full InChI is InChI=1S/C26H49O3Si2.3C4H9.Sn/c1-15-23(29-31(13,14)26(8,9)10)22(4)24(27)21(3)18-16-17-20(2)19-28-30(11,12)25(5,6)7;3*1-3-4-2;/h1,15-18,20,22-23H,19H2,2-14H3;3*1,3-4H2,2H3;/b15-1?,17-16+,21-18+;;;;/t20-,22-,23+;;;;/m0..../s1.
What are the key properties of (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one?
(1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one has a molecular weight of 755.91 g/mol, XLogP of 12.69, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4S,6E,8E,10S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-1-tributylstannylundeca-1,6,8-trien-5-one is sourced from PubChem (CID 135035937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).