(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C13H20O2 — CID 12062323

IUPAC(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCCCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O2/c1-4-5-7-10-8-6-9-11-12(10)15-13(2,3)14-11/h6,8-9,11-12H,4-5,7H2,1-3H3/t11-,12+/m0/s1
InChIKeyBAIXEVOHSOZSPX-NWDGAFQWSA-N
MW208.30 g/mol
LogP3.19
Rot. Bonds3

About (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 12062323) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID12062323
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCCCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O2/c1-4-5-7-10-8-6-9-11-12(10)15-13(2,3)14-11/h6,8-9,11-12H,4-5,7H2,1-3H3/t11-,12+/m0/s1
InChIKeyBAIXEVOHSOZSPX-NWDGAFQWSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 12062323) is (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CCCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is BAIXEVOHSOZSPX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-7-10-8-6-9-11-12(10)15-13(2,3)14-11/h6,8-9,11-12H,4-5,7H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 208.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 12062323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).