3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one

C24H48O3SiSn — CID 10530273

IUPAC3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one
SMILESCO/C=C1/[C@H](CCO[Si](C)(C)C(C)(C)C)CCC[C@@H]1CC(C[Sn](C)(C)C)C(C)=O
InChIInChI=1S/C21H39O3Si.3CH3.Sn/c1-16(17(2)22)14-19-11-9-10-18(20(19)15-23-6)12-13-24-25(7,8)21(3,4)5;;;;/h15-16,18-19H,1,9-14H2,2-8H3;3*1H3;/b20-15-;;;;/t16?,18-,19+;;;;/m0..../s1
InChIKeyWYISEXJDTNGOOP-BNIZOZILSA-N
MW531.44 g/mol
LogP7.28
Rot. Bonds10

About 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one

3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one (PubChem CID 10530273) has the molecular formula C24H48O3SiSn and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one.

Molecular Properties

Compound Name3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one
PubChem CID10530273
Molecular FormulaC24H48O3SiSn
Molecular Weight531.44 g/mol
Exact Mass532.24
IUPAC Name3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one
SMILESCO/C=C1/[C@H](CCO[Si](C)(C)C(C)(C)C)CCC[C@@H]1CC(C[Sn](C)(C)C)C(C)=O
InChIInChI=1S/C21H39O3Si.3CH3.Sn/c1-16(17(2)22)14-19-11-9-10-18(20(19)15-23-6)12-13-24-25(7,8)21(3,4)5;;;;/h15-16,18-19H,1,9-14H2,2-8H3;3*1H3;/b20-15-;;;;/t16?,18-,19+;;;;/m0..../s1
InChIKeyWYISEXJDTNGOOP-BNIZOZILSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
CID 71466739
1-[(7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
CID 135024136
4-[(4aS,7R,8S)-3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
CID 135024138
Cyclohexanone, 2-methyl-5-[1-(t-butyldimethylsilyloxymethyl)ethenyl]-
CID 554858
5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
CID 11012368
3-Methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one
CID 54412455
4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3-methylbutan-2-one
CID 9976330
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylsilylbutan-2-one
CID 9980710
4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one
CID 10339890
1-Cyclohexyl-2-methylidene-4-tri(propan-2-yl)silyloxybutan-1-one
CID 10925808
(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
CID 24787722
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one
CID 54597591

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one?
The IUPAC name of 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one (CID 10530273) is 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one.
What is the SMILES notation for 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one?
The canonical SMILES for 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one is CO/C=C1/[C@H](CCO[Si](C)(C)C(C)(C)C)CCC[C@@H]1CC(C[Sn](C)(C)C)C(C)=O.
What is the InChIKey of 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one?
The InChIKey is WYISEXJDTNGOOP-BNIZOZILSA-N. The full InChI is InChI=1S/C21H39O3Si.3CH3.Sn/c1-16(17(2)22)14-19-11-9-10-18(20(19)15-23-6)12-13-24-25(7,8)21(3,4)5;;;;/h15-16,18-19H,1,9-14H2,2-8H3;3*1H3;/b20-15-;;;;/t16?,18-,19+;;;;/m0..../s1.
What are the key properties of 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one?
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one has a molecular weight of 531.44 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one is sourced from PubChem (CID 10530273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).