[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C13H17NO7 — CID 14035379

IUPAC[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2O[C@](C)(C#N)O[C@@H]21
InChIInChI=1S/C13H17NO7/c1-6-9(18-7(2)15)10(19-8(3)16)11-12(17-6)21-13(4,5-14)20-11/h6,9-12H,1-4H3/t6-,9-,10+,11+,12+,13+/m0/s1
InChIKeyGELNBWRWYKXCAY-WXAGUPHCSA-N
MW299.28 g/mol
LogP0.25
Rot. Bonds2

About [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 14035379) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
PubChem CID14035379
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2O[C@](C)(C#N)O[C@@H]21
InChIInChI=1S/C13H17NO7/c1-6-9(18-7(2)15)10(19-8(3)16)11-12(17-6)21-13(4,5-14)20-11/h6,9-12H,1-4H3/t6-,9-,10+,11+,12+,13+/m0/s1
InChIKeyGELNBWRWYKXCAY-WXAGUPHCSA-N
XLogP0.25
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 123367396
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23267035
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The IUPAC name of [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 14035379) is [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.
What is the SMILES notation for [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The canonical SMILES for [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2O[C@](C)(C#N)O[C@@H]21.
What is the InChIKey of [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The InChIKey is GELNBWRWYKXCAY-WXAGUPHCSA-N. The full InChI is InChI=1S/C13H17NO7/c1-6-9(18-7(2)15)10(19-8(3)16)11-12(17-6)21-13(4,5-14)20-11/h6,9-12H,1-4H3/t6-,9-,10+,11+,12+,13+/m0/s1.
What are the key properties of [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 299.28 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 14035379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).