N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide

C25H37NO4Si — CID 101182456

IUPACN-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCN(C(=O)c1ccccc1)[C@@H]1C=C[C@@H]2O[C@H]1O[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H37NO4Si/c1-18(2)15-16-26(23(27)19-11-9-8-10-12-19)20-13-14-21-22(30-24(20)29-21)17-28-31(6,7)25(3,4)5/h8-15,20-22,24H,16-17H2,1-7H3/t20-,21+,22+,24+/m1/s1
InChIKeyBFUYPIKGPRTCDS-VCHRRKICSA-N
MW443.66 g/mol
LogP5.17
Rot. Bonds7

About N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide

N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide (PubChem CID 101182456) has the molecular formula C25H37NO4Si and a molecular weight of 443.66 g/mol. Its IUPAC name is N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide
PubChem CID101182456
Molecular FormulaC25H37NO4Si
Molecular Weight443.66 g/mol
Exact Mass443.25
IUPAC NameN-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCN(C(=O)c1ccccc1)[C@@H]1C=C[C@@H]2O[C@H]1O[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H37NO4Si/c1-18(2)15-16-26(23(27)19-11-9-8-10-12-19)20-13-14-21-22(30-24(20)29-21)17-28-31(6,7)25(3,4)5/h8-15,20-22,24H,16-17H2,1-7H3/t20-,21+,22+,24+/m1/s1
InChIKeyBFUYPIKGPRTCDS-VCHRRKICSA-N
XLogP5.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.17
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

benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate
CID 11363482
benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate
CID 101133628
[(2R,3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,6-dihydro-2H-pyran-6-yl] benzoate
CID 10832617
(2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolane-3,4-diol
CID 54754367
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 10261037
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
tert-butyl-[[(4S,5S)-2,2-dioxo-5-phenyl-1,3,2-dioxathiolan-4-yl]methoxy]-dimethylsilane
CID 102524605
N-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoyl]benzamide
CID 11324648
tert-butyl-[[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]-dimethylsilane
CID 11176597
[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
CID 46854924
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide (CID 101182456) is N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide is CC(C)=CCN(C(=O)c1ccccc1)[C@@H]1C=C[C@@H]2O[C@H]1O[C@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide?
The InChIKey is BFUYPIKGPRTCDS-VCHRRKICSA-N. The full InChI is InChI=1S/C25H37NO4Si/c1-18(2)15-16-26(23(27)19-11-9-8-10-12-19)20-13-14-21-22(30-24(20)29-21)17-28-31(6,7)25(3,4)5/h8-15,20-22,24H,16-17H2,1-7H3/t20-,21+,22+,24+/m1/s1.
What are the key properties of N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide?
N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide has a molecular weight of 443.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 101182456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).