2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile

C27H35NO4Si — CID 59796271

IUPAC2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(CC#N)[C@]2(C)O1
InChIInChI=1S/C27H35NO4Si/c1-25(2,3)33(20-13-9-7-10-14-20,21-15-11-8-12-16-21)29-19-22-24-27(6,23(30-22)17-18-28)32-26(4,5)31-24/h7-16,22-24H,17,19H2,1-6H3/t22-,23?,24-,27+/m1/s1
InChIKeyCIHDZRNZGPQBGK-GALFYAKASA-N
MW465.67 g/mol
LogP4.15
Rot. Bonds6

About 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile

2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile (PubChem CID 59796271) has the molecular formula C27H35NO4Si and a molecular weight of 465.67 g/mol. Its IUPAC name is 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
PubChem CID59796271
Molecular FormulaC27H35NO4Si
Molecular Weight465.67 g/mol
Exact Mass465.23
IUPAC Name2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(CC#N)[C@]2(C)O1
InChIInChI=1S/C27H35NO4Si/c1-25(2,3)33(20-13-9-7-10-14-20,21-15-11-8-12-16-21)29-19-22-24-27(6,23(30-22)17-18-28)32-26(4,5)31-24/h7-16,22-24H,17,19H2,1-6H3/t22-,23?,24-,27+/m1/s1
InChIKeyCIHDZRNZGPQBGK-GALFYAKASA-N
XLogP4.15
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile with MolForge

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Related Compounds

2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
CID 66636341
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
[(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate
CID 10952748
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 11146295
tert-butyl-[[(4R,5S)-2,2-dimethyl-5-pent-1-ynyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 101378354

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile?
The IUPAC name of 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile (CID 59796271) is 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile is CC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(CC#N)[C@]2(C)O1.
What is the InChIKey of 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile?
The InChIKey is CIHDZRNZGPQBGK-GALFYAKASA-N. The full InChI is InChI=1S/C27H35NO4Si/c1-25(2,3)33(20-13-9-7-10-14-20,21-15-11-8-12-16-21)29-19-22-24-27(6,23(30-22)17-18-28)32-26(4,5)31-24/h7-16,22-24H,17,19H2,1-6H3/t22-,23?,24-,27+/m1/s1.
What are the key properties of 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile?
2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile has a molecular weight of 465.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile is sourced from PubChem (CID 59796271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).