(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one

C12H18O3 — CID 135023970

IUPAC(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C(C)C)O2
InChIInChI=1S/C12H18O3/c1-4-12-6-5-9(13)7-10(12)14-11(15-12)8(2)3/h5-6,8,10-11H,4,7H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyFNRJHQWHHAPZGJ-QJPTWQEYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one

(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 135023970) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID135023970
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C(C)C)O2
InChIInChI=1S/C12H18O3/c1-4-12-6-5-9(13)7-10(12)14-11(15-12)8(2)3/h5-6,8,10-11H,4,7H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyFNRJHQWHHAPZGJ-QJPTWQEYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one with MolForge

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Related Compounds

methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378979
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364655
(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364656
(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 102527709

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one (CID 135023970) is (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one is CC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C(C)C)O2.
What is the InChIKey of (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is FNRJHQWHHAPZGJ-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-12-6-5-9(13)7-10(12)14-11(15-12)8(2)3/h5-6,8,10-11H,4,7H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 135023970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).