[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane

C22H35NO4Si — CID 135066209

IUPAC[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2O[C@H]3[C@@H]([C@@H]2O1)N(Cc1ccccc1)[C@H]3CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO4Si/c1-21(2,3)28(6,7)24-14-16-18-17(19-20(25-18)27-22(4,5)26-19)23(16)13-15-11-9-8-10-12-15/h8-12,16-20H,13-14H2,1-7H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyFNTBYIPNWAOGHU-KNJMJIDISA-N
MW405.61 g/mol
LogP4.14
Rot. Bonds5

About [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane

[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135066209) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135066209
Molecular FormulaC22H35NO4Si
Molecular Weight405.61 g/mol
Exact Mass405.23
IUPAC Name[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2O[C@H]3[C@@H]([C@@H]2O1)N(Cc1ccccc1)[C@H]3CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO4Si/c1-21(2,3)28(6,7)24-14-16-18-17(19-20(25-18)27-22(4,5)26-19)23(16)13-15-11-9-8-10-12-15/h8-12,16-20H,13-14H2,1-7H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyFNTBYIPNWAOGHU-KNJMJIDISA-N
XLogP4.14
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013874
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 135062661
(1S,2S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane
CID 135065060
N-Benzyl-3,5-dideoxy-3,5-imino-1,2-O-isopropylidene-beta-L-lyxofuranose
CID 135066208
[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 138966021
(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol
CID 10393021
4H-1,3-Dioxolo[4,5-c]pyrrole, 4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-5-(phenylmethyl)-, (3aR,4R,6aS)-
CID 45358732
[(4R)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 90075215
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170556670
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 10667338
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-N-[(1S)-1-phenylbut-3-enyl]-N-trimethylsilyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
CID 21582113
(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
CID 53375271

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane (CID 135066209) is [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2O[C@H]3[C@@H]([C@@H]2O1)N(Cc1ccccc1)[C@H]3CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is FNTBYIPNWAOGHU-KNJMJIDISA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-21(2,3)28(6,7)24-14-16-18-17(19-20(25-18)27-22(4,5)26-19)23(16)13-15-11-9-8-10-12-15/h8-12,16-20H,13-14H2,1-7H3/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane?
[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 405.61 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135066209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).