5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C10H15ClO2 — CID 130020745

IUPAC5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1=CC(Cl)CC2OC(C)(C)OC12
InChIInChI=1S/C10H15ClO2/c1-6-4-7(11)5-8-9(6)13-10(2,3)12-8/h4,7-9H,5H2,1-3H3
InChIKeyGXYBOTKJMSALFS-UHFFFAOYSA-N
MW202.68 g/mol
LogP2.46
Rot. Bonds

About 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 130020745) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID130020745
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1=CC(Cl)CC2OC(C)(C)OC12
InChIInChI=1S/C10H15ClO2/c1-6-4-7(11)5-8-9(6)13-10(2,3)12-8/h4,7-9H,5H2,1-3H3
InChIKeyGXYBOTKJMSALFS-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 130020745) is 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1=CC(Cl)CC2OC(C)(C)OC12.
What is the InChIKey of 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is GXYBOTKJMSALFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-6-4-7(11)5-8-9(6)13-10(2,3)12-8/h4,7-9H,5H2,1-3H3.
What are the key properties of 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 202.68 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 130020745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).