5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one

C14H19ClO3 — CID 71813457

IUPAC5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
SMILESCC1(C)O[C@H]2C=CC=C(CCCC(=O)CCl)[C@H]2O1
InChIInChI=1S/C14H19ClO3/c1-14(2)17-12-8-4-6-10(13(12)18-14)5-3-7-11(16)9-15/h4,6,8,12-13H,3,5,7,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyWRCDMBVCYNDCAM-QWHCGFSZSA-N
MW270.76 g/mol
LogP2.98
Rot. Bonds5

About 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one

5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one (PubChem CID 71813457) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one.

Molecular Properties

Compound Name5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
PubChem CID71813457
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
SMILESCC1(C)O[C@H]2C=CC=C(CCCC(=O)CCl)[C@H]2O1
InChIInChI=1S/C14H19ClO3/c1-14(2)17-12-8-4-6-10(13(12)18-14)5-3-7-11(16)9-15/h4,6,8,12-13H,3,5,7,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyWRCDMBVCYNDCAM-QWHCGFSZSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.98
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]pentanal
CID 71813625
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one
CID 45113707
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-chlorohexan-3-one
CID 71813296

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one?
The IUPAC name of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one (CID 71813457) is 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one.
What is the SMILES notation for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one?
The canonical SMILES for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one is CC1(C)O[C@H]2C=CC=C(CCCC(=O)CCl)[C@H]2O1.
What is the InChIKey of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one?
The InChIKey is WRCDMBVCYNDCAM-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-14(2)17-12-8-4-6-10(13(12)18-14)5-3-7-11(16)9-15/h4,6,8,12-13H,3,5,7,9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one?
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one has a molecular weight of 270.76 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one is sourced from PubChem (CID 71813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).