(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile

C22H37NO4Si — CID 71613479

IUPAC(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile
SMILESCC(C)(O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC3(C=C[C@@]2(C#N)C1)OCCO3
InChIInChI=1S/C22H37NO4Si/c1-19(2,3)28(6,7)27-18-12-16(20(4,5)24)13-21(15-23)8-9-22(14-17(18)21)25-10-11-26-22/h8-9,16-18,24H,10-14H2,1-7H3/t16-,17-,18+,21+/m1/s1
InChIKeyFTXNVGILTAJMHR-WIRSXHRWSA-N
MW407.63 g/mol
LogP4.39
Rot. Bonds3

About (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile

(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile (PubChem CID 71613479) has the molecular formula C22H37NO4Si and a molecular weight of 407.63 g/mol. Its IUPAC name is (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile
PubChem CID71613479
Molecular FormulaC22H37NO4Si
Molecular Weight407.63 g/mol
Exact Mass407.25
IUPAC Name(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile
SMILESCC(C)(O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC3(C=C[C@@]2(C#N)C1)OCCO3
InChIInChI=1S/C22H37NO4Si/c1-19(2,3)28(6,7)27-18-12-16(20(4,5)24)13-21(15-23)8-9-22(14-17(18)21)25-10-11-26-22/h8-9,16-18,24H,10-14H2,1-7H3/t16-,17-,18+,21+/m1/s1
InChIKeyFTXNVGILTAJMHR-WIRSXHRWSA-N
XLogP4.39
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde
CID 71613368
[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11744036
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
CID 101122262
CID 101122262
(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
CID 10961835
CID 101122248
CID 101122248
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-ol
CID 129404592
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
CID 10386176
tert-butyl (1R,2S,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 101348849

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile?
The IUPAC name of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile (CID 71613479) is (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile.
What is the SMILES notation for (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile?
The canonical SMILES for (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile is CC(C)(O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC3(C=C[C@@]2(C#N)C1)OCCO3.
What is the InChIKey of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile?
The InChIKey is FTXNVGILTAJMHR-WIRSXHRWSA-N. The full InChI is InChI=1S/C22H37NO4Si/c1-19(2,3)28(6,7)27-18-12-16(20(4,5)24)13-21(15-23)8-9-22(14-17(18)21)25-10-11-26-22/h8-9,16-18,24H,10-14H2,1-7H3/t16-,17-,18+,21+/m1/s1.
What are the key properties of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile?
(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile has a molecular weight of 407.63 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile is sourced from PubChem (CID 71613479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).