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

C12H18O4 — CID 125461996

IUPAC(3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCOC(OC)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1
InChIInChI=1S/C12H18O4/c1-12(2)15-9-6-5-8(7-10(9)16-12)11(13-3)14-4/h5-7,9-11H,1-4H3/t9-,10+/m0/s1
InChIKeyCCIFOQSHFBQJEG-VHSXEESVSA-N
MW226.27 g/mol
LogP1.62
Rot. Bonds3

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

(3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 125461996) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID125461996
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCOC(OC)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1
InChIInChI=1S/C12H18O4/c1-12(2)15-9-6-5-8(7-10(9)16-12)11(13-3)14-4/h5-7,9-11H,1-4H3/t9-,10+/m0/s1
InChIKeyCCIFOQSHFBQJEG-VHSXEESVSA-N
XLogP1.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 125461996) is (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is COC(OC)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1.
What is the InChIKey of (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is CCIFOQSHFBQJEG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)15-9-6-5-8(7-10(9)16-12)11(13-3)14-4/h5-7,9-11H,1-4H3/t9-,10+/m0/s1.
What are the key properties of (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 226.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 125461996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).