6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one

C15H21ClO3 — CID 71813296

IUPAC6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one
SMILESCC(Cl)C(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H21ClO3/c1-10(16)12(17)8-4-6-11-7-5-9-13-14(11)19-15(2,3)18-13/h5,7,9-10,13-14H,4,6,8H2,1-3H3/t10?,13-,14+/m0/s1
InChIKeyBQBOBNPQLMUSPH-INPHSSGZSA-N
MW284.78 g/mol
LogP3.37
Rot. Bonds5

About 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one

6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one (PubChem CID 71813296) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one.

Molecular Properties

Compound Name6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one
PubChem CID71813296
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one
SMILESCC(Cl)C(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H21ClO3/c1-10(16)12(17)8-4-6-11-7-5-9-13-14(11)19-15(2,3)18-13/h5,7,9-10,13-14H,4,6,8H2,1-3H3/t10?,13-,14+/m0/s1
InChIKeyBQBOBNPQLMUSPH-INPHSSGZSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
CID 71813457
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
CID 71813625
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one
CID 45113707

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one?
The IUPAC name of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one (CID 71813296) is 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one.
What is the SMILES notation for 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one?
The canonical SMILES for 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one is CC(Cl)C(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one?
The InChIKey is BQBOBNPQLMUSPH-INPHSSGZSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-10(16)12(17)8-4-6-11-7-5-9-13-14(11)19-15(2,3)18-13/h5,7,9-10,13-14H,4,6,8H2,1-3H3/t10?,13-,14+/m0/s1.
What are the key properties of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one?
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one has a molecular weight of 284.78 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one is sourced from PubChem (CID 71813296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).