[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate

C11H15ClO4 — CID 102474410

IUPAC[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Cl)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C11H15ClO4/c1-6(13)14-7-4-8(12)10-9(5-7)15-11(2,3)16-10/h4,7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1
InChIKeyXBXSTKQBPBSPLN-UJNFCWOMSA-N
MW246.69 g/mol
LogP1.96
Rot. Bonds1

About [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate

[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (PubChem CID 102474410) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
PubChem CID102474410
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Cl)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C11H15ClO4/c1-6(13)14-7-4-8(12)10-9(5-7)15-11(2,3)16-10/h4,7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1
InChIKeyXBXSTKQBPBSPLN-UJNFCWOMSA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (CID 102474410) is [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is CC(=O)O[C@H]1C=C(Cl)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The InChIKey is XBXSTKQBPBSPLN-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-6(13)14-7-4-8(12)10-9(5-7)15-11(2,3)16-10/h4,7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1.
What are the key properties of [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate has a molecular weight of 246.69 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 102474410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).