(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one

C10H14O3 — CID 155934441

IUPAC(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESC[C@@H]1CO[C@]2(C)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C10H14O3/c1-7-6-12-10(2)4-3-8(11)5-9(10)13-7/h3-4,7,9H,5-6H2,1-2H3/t7-,9+,10-/m1/s1
InChIKeyPJCXOWNQEVHNDB-FKTZTGRPSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds

About (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one

(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (PubChem CID 155934441) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
PubChem CID155934441
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESC[C@@H]1CO[C@]2(C)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C10H14O3/c1-7-6-12-10(2)4-3-8(11)5-9(10)13-7/h3-4,7,9H,5-6H2,1-2H3/t7-,9+,10-/m1/s1
InChIKeyPJCXOWNQEVHNDB-FKTZTGRPSA-N
XLogP1.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aS)-4a-methyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 44238819
(4aR,8aS)-4a-propan-2-yl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 49764032
(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293547
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527702
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704
(4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527707
(+)-(s)-3-Methyl-3,4-dihydro-1h-2-benzopyran-5,8-dione
CID 124706624
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one
CID 155934596
4-Methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
CID 10678732
1-methyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 12913942

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The IUPAC name of (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (CID 155934441) is (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.
What is the SMILES notation for (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The canonical SMILES for (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is C[C@@H]1CO[C@]2(C)C=CC(=O)C[C@@H]2O1.
What is the InChIKey of (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The InChIKey is PJCXOWNQEVHNDB-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-6-12-10(2)4-3-8(11)5-9(10)13-7/h3-4,7,9H,5-6H2,1-2H3/t7-,9+,10-/m1/s1.
What are the key properties of (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one has a molecular weight of 182.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is sourced from PubChem (CID 155934441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).