methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate

C12H16O5 — CID 101122457

IUPACmethyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
SMILESCOC(=O)C[C@]12C=CC(=O)C[C@H]1OC(C)(C)O2
InChIInChI=1S/C12H16O5/c1-11(2)16-9-6-8(13)4-5-12(9,17-11)7-10(14)15-3/h4-5,9H,6-7H2,1-3H3/t9-,12-/m1/s1
InChIKeyRILPFFNPAKGKIG-BXKDBHETSA-N
MW240.25 g/mol
LogP0.97
Rot. Bonds2

About methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate

methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate (PubChem CID 101122457) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
PubChem CID101122457
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
SMILESCOC(=O)C[C@]12C=CC(=O)C[C@H]1OC(C)(C)O2
InChIInChI=1S/C12H16O5/c1-11(2)16-9-6-8(13)4-5-12(9,17-11)7-10(14)15-3/h4-5,9H,6-7H2,1-3H3/t9-,12-/m1/s1
InChIKeyRILPFFNPAKGKIG-BXKDBHETSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate with MolForge

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Related Compounds

(3aR,5R,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 371285
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134155166
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 25022766
(3aR,5S,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 134857250
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 102527709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate (CID 101122457) is methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate is COC(=O)C[C@]12C=CC(=O)C[C@H]1OC(C)(C)O2.
What is the InChIKey of methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate?
The InChIKey is RILPFFNPAKGKIG-BXKDBHETSA-N. The full InChI is InChI=1S/C12H16O5/c1-11(2)16-9-6-8(13)4-5-12(9,17-11)7-10(14)15-3/h4-5,9H,6-7H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate?
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate has a molecular weight of 240.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate is sourced from PubChem (CID 101122457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).