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

C13H20O3 — CID 135041990

IUPAC(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one
SMILESCC1=CC(=O)C[C@]2(C)O[C@@H](C(C)C)O[C@]12C
InChIInChI=1S/C13H20O3/c1-8(2)11-15-12(4)7-10(14)6-9(3)13(12,5)16-11/h6,8,11H,7H2,1-5H3/t11-,12+,13-/m1/s1
InChIKeySIFPKOQRMONAGT-FRRDWIJNSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds1

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

(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one (PubChem CID 135041990) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one
PubChem CID135041990
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one
SMILESCC1=CC(=O)C[C@]2(C)O[C@@H](C(C)C)O[C@]12C
InChIInChI=1S/C13H20O3/c1-8(2)11-15-12(4)7-10(14)6-9(3)13(12,5)16-11/h6,8,11H,7H2,1-5H3/t11-,12+,13-/m1/s1
InChIKeySIFPKOQRMONAGT-FRRDWIJNSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6R,7aS)-7a-(3-methylbut-2-enyl)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 21668909
(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
(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-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(2S,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024397
(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135042068
6,6,7,10-Tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
6,9,9-Trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 139606262
6,6,10-Trimethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 10888846

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one (CID 135041990) is (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one is CC1=CC(=O)C[C@]2(C)O[C@@H](C(C)C)O[C@]12C.
What is the InChIKey of (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one?
The InChIKey is SIFPKOQRMONAGT-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)11-15-12(4)7-10(14)6-9(3)13(12,5)16-11/h6,8,11H,7H2,1-5H3/t11-,12+,13-/m1/s1.
What are the key properties of (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one is sourced from PubChem (CID 135041990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).