(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one

C13H23NO4Si — CID 53344031

IUPAC(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2CN2C(=O)OC[C@@H]12
InChIInChI=1S/C13H23NO4Si/c1-13(2,3)19(4,5)18-10-8-7-16-12(15)14(8)6-9-11(10)17-9/h8-11H,6-7H2,1-5H3/t8-,9-,10-,11-/m0/s1
InChIKeyPQWSJIREMCYBGP-NAKRPEOUSA-N
MW285.42 g/mol
LogP1.98
Rot. Bonds2

About (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one

(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one (PubChem CID 53344031) has the molecular formula C13H23NO4Si and a molecular weight of 285.42 g/mol. Its IUPAC name is (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one.

Molecular Properties

Compound Name(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
PubChem CID53344031
Molecular FormulaC13H23NO4Si
Molecular Weight285.42 g/mol
Exact Mass285.14
IUPAC Name(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2CN2C(=O)OC[C@@H]12
InChIInChI=1S/C13H23NO4Si/c1-13(2,3)19(4,5)18-10-8-7-16-12(15)14(8)6-9-11(10)17-9/h8-11H,6-7H2,1-5H3/t8-,9-,10-,11-/m0/s1
InChIKeyPQWSJIREMCYBGP-NAKRPEOUSA-N
XLogP1.98
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one
CID 11404746
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
CID 23729979
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
CID 164943366
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
3-[tert-butyl(dimethyl)silyl]oxy-1-propan-2-ylpyrrolidin-2-one
CID 171088967
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-1,3-oxazolidin-2-one
CID 173193396

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
The IUPAC name of (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one (CID 53344031) is (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one.
What is the SMILES notation for (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
The canonical SMILES for (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2CN2C(=O)OC[C@@H]12.
What is the InChIKey of (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
The InChIKey is PQWSJIREMCYBGP-NAKRPEOUSA-N. The full InChI is InChI=1S/C13H23NO4Si/c1-13(2,3)19(4,5)18-10-8-7-16-12(15)14(8)6-9-11(10)17-9/h8-11H,6-7H2,1-5H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one has a molecular weight of 285.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one is sourced from PubChem (CID 53344031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).