(3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C12H18O3 — CID 58047981

IUPAC(3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCCC1(CC)O[C@@H]2CC(C)=CC(=O)[C@@H]2O1
InChIInChI=1S/C12H18O3/c1-4-12(5-2)14-10-7-8(3)6-9(13)11(10)15-12/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m1/s1
InChIKeyXIHIMCMIBLHBOD-MNOVXSKESA-N
MW210.27 g/mol
LogP2.21
Rot. Bonds2

About (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 58047981) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID58047981
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCCC1(CC)O[C@@H]2CC(C)=CC(=O)[C@@H]2O1
InChIInChI=1S/C12H18O3/c1-4-12(5-2)14-10-7-8(3)6-9(13)11(10)15-12/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m1/s1
InChIKeyXIHIMCMIBLHBOD-MNOVXSKESA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 58047981) is (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CCC1(CC)O[C@@H]2CC(C)=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is XIHIMCMIBLHBOD-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O3/c1-4-12(5-2)14-10-7-8(3)6-9(13)11(10)15-12/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2-diethyl-6-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 58047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).