(E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol

C39H86O5Si3Sn — CID 139249825

IUPAC(E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CO)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H59O5Si3.3C4H9.Sn/c1-23(31-34(11,12)26(2,3)4)25(30-22-29-19-20-33(8,9)10)21-24(17-15-16-18-28)32-35(13,14)27(5,6)7;3*1-3-4-2;/h16,23-25,28H,17-22H2,1-14H3;3*1,3-4H2,2H3;/t23-,24+,25-;;;;/m1..../s1
InChIKeyNOYQDJLRHRMFNR-WYFKOZGKSA-N
MW838.08 g/mol
LogP12.57
Rot. Bonds26

About (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol

(E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol (PubChem CID 139249825) has the molecular formula C39H86O5Si3Sn and a molecular weight of 838.08 g/mol. Its IUPAC name is (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol.

Molecular Properties

Compound Name(E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol
PubChem CID139249825
Molecular FormulaC39H86O5Si3Sn
Molecular Weight838.08 g/mol
Exact Mass838.48
IUPAC Name(E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CO)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H59O5Si3.3C4H9.Sn/c1-23(31-34(11,12)26(2,3)4)25(30-22-29-19-20-33(8,9)10)21-24(17-15-16-18-28)32-35(13,14)27(5,6)7;3*1-3-4-2;/h16,23-25,28H,17-22H2,1-14H3;3*1,3-4H2,2H3;/t23-,24+,25-;;;;/m1..../s1
InChIKeyNOYQDJLRHRMFNR-WYFKOZGKSA-N
XLogP12.57
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.08
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
CID 25105534
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol
CID 145927273
(E,5R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-(2-trimethylsilylethoxymethoxy)hex-2-en-1-ol
CID 10666257
(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
CID 10896380
(4S,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
CID 10951202
(4R,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
CID 11027509
(E)-5-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 11078469
(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
CID 11785332
(E,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)oct-2-en-1-ol
CID 53236755
(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-en-4-ol
CID 132603399

Frequently Asked Questions

What is the IUPAC name of (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol?
The IUPAC name of (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol (CID 139249825) is (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol.
What is the SMILES notation for (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol?
The canonical SMILES for (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol is CCCC[Sn](CCCC)(CCCC)/C(=C/CO)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol?
The InChIKey is NOYQDJLRHRMFNR-WYFKOZGKSA-N. The full InChI is InChI=1S/C27H59O5Si3.3C4H9.Sn/c1-23(31-34(11,12)26(2,3)4)25(30-22-29-19-20-33(8,9)10)21-24(17-15-16-18-28)32-35(13,14)27(5,6)7;3*1-3-4-2;/h16,23-25,28H,17-22H2,1-14H3;3*1,3-4H2,2H3;/t23-,24+,25-;;;;/m1..../s1.
What are the key properties of (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol?
(E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol has a molecular weight of 838.08 g/mol, XLogP of 12.57, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-en-1-ol is sourced from PubChem (CID 139249825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).