1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone

C31H41NO5Si — CID 176734980

IUPAC1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
SMILESCC(=O)N1CC=CCC2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]21
InChIInChI=1S/C31H41NO5Si/c1-22(33)32-20-14-13-19-25-27(32)29-28(36-31(5,6)37-29)26(35-25)21-34-38(30(2,3)4,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-18,25-29H,19-21H2,1-6H3/t25?,26-,27-,28+,29-/m1/s1
InChIKeyVCRVWMCIMLYMJD-GCCWHXRWSA-N
MW535.76 g/mol
LogP4.03
Rot. Bonds5

About 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone

1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone (PubChem CID 176734980) has the molecular formula C31H41NO5Si and a molecular weight of 535.76 g/mol. Its IUPAC name is 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
PubChem CID176734980
Molecular FormulaC31H41NO5Si
Molecular Weight535.76 g/mol
Exact Mass535.28
IUPAC Name1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
SMILESCC(=O)N1CC=CCC2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]21
InChIInChI=1S/C31H41NO5Si/c1-22(33)32-20-14-13-19-25-27(32)29-28(36-31(5,6)37-29)26(35-25)21-34-38(30(2,3)4,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-18,25-29H,19-21H2,1-6H3/t25?,26-,27-,28+,29-/m1/s1
InChIKeyVCRVWMCIMLYMJD-GCCWHXRWSA-N
XLogP4.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone with MolForge

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Related Compounds

N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 170982746
2-(Acetylamino)-2-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-1,3:4,5-bis-O-(1-methylethylidene)-D-mannitol
CID 69655539
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide
CID 147924437
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate
CID 170982646
N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide
CID 170982696
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate
CID 170982754
[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
CID 174220116
[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 176734969
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide
CID 176735012
(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 11059672
N-[(3aR,4R,6R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide
CID 11555472
[(1S,2S)-2-[bis(prop-2-enyl)amino]-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate
CID 21602339

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone?
The IUPAC name of 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone (CID 176734980) is 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone is CC(=O)N1CC=CCC2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]21.
What is the InChIKey of 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone?
The InChIKey is VCRVWMCIMLYMJD-GCCWHXRWSA-N. The full InChI is InChI=1S/C31H41NO5Si/c1-22(33)32-20-14-13-19-25-27(32)29-28(36-31(5,6)37-29)26(35-25)21-34-38(30(2,3)4,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-18,25-29H,19-21H2,1-6H3/t25?,26-,27-,28+,29-/m1/s1.
What are the key properties of 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone?
1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone has a molecular weight of 535.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone is sourced from PubChem (CID 176734980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).