methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

C15H23NO6 — CID 102085919

IUPACmethyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](O)O[C@@]12C
InChIInChI=1S/C15H23NO6/c1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5/h8-9,11,17H,6-7H2,1-5H3/t8-,9+,11-,14-,15+/m0/s1
InChIKeyAKQXUPYEFYTXSF-VCBVUMKSSA-N
MW313.35 g/mol
LogP0.26
Rot. Bonds1

About methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 102085919) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID102085919
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](O)O[C@@]12C
InChIInChI=1S/C15H23NO6/c1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5/h8-9,11,17H,6-7H2,1-5H3/t8-,9+,11-,14-,15+/m0/s1
InChIKeyAKQXUPYEFYTXSF-VCBVUMKSSA-N
XLogP0.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 135017154
(1R,4R,7S,8R)-4-tert-butyl-8-hydroxy-7-methyl-3,10-dioxa-5-azatricyclo[6.3.0.01,5]undecane-6,11-dione
CID 139193002
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46703272
methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 46704165
methyl (3R,6R,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-3,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872152
methyl (1R,2S,6R,9R)-2,4,9-trimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872164
methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872191
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500156
methyl (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 59560685
methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 70311735
(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
CID 70311963

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 102085919) is methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](O)O[C@@]12C.
What is the InChIKey of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is AKQXUPYEFYTXSF-VCBVUMKSSA-N. The full InChI is InChI=1S/C15H23NO6/c1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5/h8-9,11,17H,6-7H2,1-5H3/t8-,9+,11-,14-,15+/m0/s1.
What are the key properties of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 102085919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).