(3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C13H19ClO2 — CID 135045415

IUPAC(3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC(C(C)(C)CCl)=C[C@H]2O1
InChIInChI=1S/C13H19ClO2/c1-12(2,8-14)9-5-6-10-11(7-9)16-13(3,4)15-10/h5-7,10-11H,8H2,1-4H3/t10-,11+/m0/s1
InChIKeyGZFLKLNTRRIYKN-WDEREUQCSA-N
MW242.75 g/mol
LogP3.27
Rot. Bonds2

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

(3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 135045415) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID135045415
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name(3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC(C(C)(C)CCl)=C[C@H]2O1
InChIInChI=1S/C13H19ClO2/c1-12(2,8-14)9-5-6-10-11(7-9)16-13(3,4)15-10/h5-7,10-11H,8H2,1-4H3/t10-,11+/m0/s1
InChIKeyGZFLKLNTRRIYKN-WDEREUQCSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 135045415) is (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@H]2C=CC(C(C)(C)CCl)=C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is GZFLKLNTRRIYKN-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-12(2,8-14)9-5-6-10-11(7-9)16-13(3,4)15-10/h5-7,10-11H,8H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 242.75 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(1-chloro-2-methylpropan-2-yl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 135045415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).