(3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C13H20O2 — CID 125461993

IUPAC(3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC(C(C)(C)C)=C[C@H]2O1
InChIInChI=1S/C13H20O2/c1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10/h6-8,10-11H,1-5H3/t10-,11+/m0/s1
InChIKeyBVLWFCMBUQRQHA-WDEREUQCSA-N
MW208.30 g/mol
LogP3.05
Rot. Bonds

About (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 125461993) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID125461993
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC(C(C)(C)C)=C[C@H]2O1
InChIInChI=1S/C13H20O2/c1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10/h6-8,10-11H,1-5H3/t10-,11+/m0/s1
InChIKeyBVLWFCMBUQRQHA-WDEREUQCSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 125461993) is (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@H]2C=CC(C(C)(C)C)=C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is BVLWFCMBUQRQHA-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10/h6-8,10-11H,1-5H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 208.30 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-tert-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 125461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).