(E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol

C41H80O3Si2Sn — CID 53306024

IUPAC(E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
SMILESCCCC[Sn](/C=C/[C@H](C)[C@H](O)c1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)(CCCC)CCCC
InChIInChI=1S/C29H53O3Si2.3C4H9.Sn/c1-15-25(14)29(30)26-16-27(31-33(19(2)3,20(4)5)21(6)7)18-28(17-26)32-34(22(8)9,23(10)11)24(12)13;3*1-3-4-2;/h1,15-25,29-30H,2-14H3;3*1,3-4H2,2H3;/t25-,29-;;;;/m0..../s1
InChIKeyMPQGQEOGJDWVLP-SKQLUAGVSA-N
MW795.97 g/mol
LogP14.41
Rot. Bonds23

About (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol

(E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol (PubChem CID 53306024) has the molecular formula C41H80O3Si2Sn and a molecular weight of 795.97 g/mol. Its IUPAC name is (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
PubChem CID53306024
Molecular FormulaC41H80O3Si2Sn
Molecular Weight795.97 g/mol
Exact Mass796.47
IUPAC Name(E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
SMILESCCCC[Sn](/C=C/[C@H](C)[C@H](O)c1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)(CCCC)CCCC
InChIInChI=1S/C29H53O3Si2.3C4H9.Sn/c1-15-25(14)29(30)26-16-27(31-33(19(2)3,20(4)5)21(6)7)18-28(17-26)32-34(22(8)9,23(10)11)24(12)13;3*1-3-4-2;/h1,15-25,29-30H,2-14H3;3*1,3-4H2,2H3;/t25-,29-;;;;/m0..../s1
InChIKeyMPQGQEOGJDWVLP-SKQLUAGVSA-N
XLogP14.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The IUPAC name of (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol (CID 53306024) is (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol.
What is the SMILES notation for (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The canonical SMILES for (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol is CCCC[Sn](/C=C/[C@H](C)[C@H](O)c1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)(CCCC)CCCC.
What is the InChIKey of (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The InChIKey is MPQGQEOGJDWVLP-SKQLUAGVSA-N. The full InChI is InChI=1S/C29H53O3Si2.3C4H9.Sn/c1-15-25(14)29(30)26-16-27(31-33(19(2)3,20(4)5)21(6)7)18-28(17-26)32-34(22(8)9,23(10)11)24(12)13;3*1-3-4-2;/h1,15-25,29-30H,2-14H3;3*1,3-4H2,2H3;/t25-,29-;;;;/m0..../s1.
What are the key properties of (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
(E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol has a molecular weight of 795.97 g/mol, XLogP of 14.41, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-1-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]-2-methyl-4-tributylstannylbut-3-en-1-ol is sourced from PubChem (CID 53306024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).