2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile

C18H31NO3Si — CID 11772082

IUPAC2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile
SMILESCC1=CCO[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC#N)O[C@H]12
InChIInChI=1S/C18H31NO3Si/c1-13-8-11-20-14-12-15(22-23(6,7)17(2,3)4)18(5,9-10-19)21-16(13)14/h8,14-16H,9,11-12H2,1-7H3/t14-,15+,16+,18-/m0/s1
InChIKeyLCFBONDREIEKFG-LHHMISFZSA-N
MW337.54 g/mol
LogP4.18
Rot. Bonds3

About 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile

2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile (PubChem CID 11772082) has the molecular formula C18H31NO3Si and a molecular weight of 337.54 g/mol. Its IUPAC name is 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile
PubChem CID11772082
Molecular FormulaC18H31NO3Si
Molecular Weight337.54 g/mol
Exact Mass337.21
IUPAC Name2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile
SMILESCC1=CCO[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC#N)O[C@H]12
InChIInChI=1S/C18H31NO3Si/c1-13-8-11-20-14-12-15(22-23(6,7)17(2,3)4)18(5,9-10-19)21-16(13)14/h8,14-16H,9,11-12H2,1-7H3/t14-,15+,16+,18-/m0/s1
InChIKeyLCFBONDREIEKFG-LHHMISFZSA-N
XLogP4.18
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 11732265
(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 125034530
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
tert-butyl-dimethyl-[[(1R,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]methoxy]silane
CID 132558837
4-[tert-butyl(dimethyl)silyl]oxycyclobutene-1-carbonitrile
CID 102012979
3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile
CID 15481973
(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
CID 10961835
[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11670287
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261
tert-butyl-[[(2S,5R)-3,5-dimethyl-5-phenyl-2H-furan-2-yl]methoxy]-dimethylsilane
CID 134944366

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile (CID 11772082) is 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile is CC1=CCO[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC#N)O[C@H]12.
What is the InChIKey of 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile?
The InChIKey is LCFBONDREIEKFG-LHHMISFZSA-N. The full InChI is InChI=1S/C18H31NO3Si/c1-13-8-11-20-14-12-15(22-23(6,7)17(2,3)4)18(5,9-10-19)21-16(13)14/h8,14-16H,9,11-12H2,1-7H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile?
2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile has a molecular weight of 337.54 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile is sourced from PubChem (CID 11772082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).