[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C12H21NO6 — CID 135018449

IUPAC[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCO[C@@H]1OC(CN)[C@@H](OC(C)=O)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C12H21NO6/c1-6(14)16-8-7(5-13)17-11(15-4)10-9(8)18-12(2,3)19-10/h7-11H,5,13H2,1-4H3/t7?,8-,9+,10?,11-/m1/s1
InChIKeyGBZJAUUPEHRSKT-ACWRHBLHSA-N
MW275.30 g/mol
LogP-0.23
Rot. Bonds3

About [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 135018449) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID135018449
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCO[C@@H]1OC(CN)[C@@H](OC(C)=O)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C12H21NO6/c1-6(14)16-8-7(5-13)17-11(15-4)10-9(8)18-12(2,3)19-10/h7-11H,5,13H2,1-4H3/t7?,8-,9+,10?,11-/m1/s1
InChIKeyGBZJAUUPEHRSKT-ACWRHBLHSA-N
XLogP-0.23
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(aminomethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(aminomethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 134871253
[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate
CID 132514483
[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
[(2S)-2-[(2S,3S,4R,5R)-5-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
CID 10530659

Frequently Asked Questions

What is the IUPAC name of [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 135018449) is [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CO[C@@H]1OC(CN)[C@@H](OC(C)=O)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is GBZJAUUPEHRSKT-ACWRHBLHSA-N. The full InChI is InChI=1S/C12H21NO6/c1-6(14)16-8-7(5-13)17-11(15-4)10-9(8)18-12(2,3)19-10/h7-11H,5,13H2,1-4H3/t7?,8-,9+,10?,11-/m1/s1.
What are the key properties of [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 275.30 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 135018449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).