(3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole

C12H18O2 — CID 124670279

IUPAC(3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC(C)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1
InChIInChI=1S/C12H18O2/c1-8(2)9-5-6-10-11(7-9)14-12(3,4)13-10/h5-8,10-11H,1-4H3/t10-,11+/m0/s1
InChIKeyITUHSSBRRGERND-WDEREUQCSA-N
MW194.27 g/mol
LogP2.66
Rot. Bonds1

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

(3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 124670279) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID124670279
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC(C)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1
InChIInChI=1S/C12H18O2/c1-8(2)9-5-6-10-11(7-9)14-12(3,4)13-10/h5-8,10-11H,1-4H3/t10-,11+/m0/s1
InChIKeyITUHSSBRRGERND-WDEREUQCSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.66
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-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole (CID 124670279) is (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole is CC(C)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1.
What is the InChIKey of (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is ITUHSSBRRGERND-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)9-5-6-10-11(7-9)14-12(3,4)13-10/h5-8,10-11H,1-4H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 194.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-dimethyl-5-propan-2-yl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 124670279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).