(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

C11H15NO4 — CID 58816824

IUPAC(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCC(=O)N1C(=O)[C@@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H15NO4/c1-5(13)12-7-4-6(10(12)14)8-9(7)16-11(2,3)15-8/h6-9H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyMIXNCLVIZIFEFP-XAVMHZPKSA-N
MW225.24 g/mol
LogP0.28
Rot. Bonds

About (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 58816824) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID58816824
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCC(=O)N1C(=O)[C@@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H15NO4/c1-5(13)12-7-4-6(10(12)14)8-9(7)16-11(2,3)15-8/h6-9H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyMIXNCLVIZIFEFP-XAVMHZPKSA-N
XLogP0.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one with MolForge

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Related Compounds

(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
CID 11540115
(1R,2S,3S,4S,5R,6S)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
CID 11503798
1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone
CID 177394957
(1S,2S,6R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11229323
(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 101083477
[(1R,2R,6S,7S,10R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 135028280
[(1S,2S,6R,7R,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 132500897
2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
CID 58570921
(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 10760913
4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
CID 67342047
1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 102417852
(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 23239583

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The IUPAC name of (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 58816824) is (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.
What is the SMILES notation for (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The canonical SMILES for (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is CC(=O)N1C(=O)[C@@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is MIXNCLVIZIFEFP-XAVMHZPKSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5(13)12-7-4-6(10(12)14)8-9(7)16-11(2,3)15-8/h6-9H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one has a molecular weight of 225.24 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 58816824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).