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

C12H18O7 — CID 58076536

IUPAC[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-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]2OC(C)(C)O[C@H]2OC[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7/c1-6(13)16-8-5-15-11-10(9(8)17-7(2)14)18-12(3,4)19-11/h8-11H,5H2,1-4H3/t8-,9+,10-,11-/m1/s1
InChIKeyUVKXDIZAPGWZCY-LMLFDSFASA-N
MW274.27 g/mol
LogP0.36
Rot. Bonds2

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

[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 58076536) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
PubChem CID58076536
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-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]2OC(C)(C)O[C@H]2OC[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7/c1-6(13)16-8-5-15-11-10(9(8)17-7(2)14)18-12(3,4)19-11/h8-11H,5H2,1-4H3/t8-,9+,10-,11-/m1/s1
InChIKeyUVKXDIZAPGWZCY-LMLFDSFASA-N
XLogP0.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 23649685
[(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
[(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
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
[(3aR,5S,6S,6aR)-5-[(1R)-1-amino-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 101487207
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The IUPAC name of [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 58076536) is [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.
What is the SMILES notation for [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The canonical SMILES for [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-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]2OC(C)(C)O[C@H]2OC[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The InChIKey is UVKXDIZAPGWZCY-LMLFDSFASA-N. The full InChI is InChI=1S/C12H18O7/c1-6(13)16-8-5-15-11-10(9(8)17-7(2)14)18-12(3,4)19-11/h8-11H,5H2,1-4H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 58076536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).