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

C10H14O2 — CID 11052017

IUPAC(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O2/c1-7-5-4-6-8-9(7)12-10(2,3)11-8/h4-6,8-9H,1-3H3/t8-,9+/m0/s1
InChIKeyRBYIHMVPMDCKTL-DTWKUNHWSA-N
MW166.22 g/mol
LogP2.02
Rot. Bonds

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

(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 11052017) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID11052017
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O2/c1-7-5-4-6-8-9(7)12-10(2,3)11-8/h4-6,8-9H,1-3H3/t8-,9+/m0/s1
InChIKeyRBYIHMVPMDCKTL-DTWKUNHWSA-N
XLogP2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 11052017) is (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is RBYIHMVPMDCKTL-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-5-4-6-8-9(7)12-10(2,3)11-8/h4-6,8-9H,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 166.22 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 11052017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).