(3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole

C12H16O2 — CID 102320919

IUPAC(3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
SMILESCC1(C)O[C@H]2CC3=C(CC=C3)C[C@@H]2O1
InChIInChI=1S/C12H16O2/c1-12(2)13-10-6-8-4-3-5-9(8)7-11(10)14-12/h3-4,10-11H,5-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyHRPCKPFSXLUQMI-QWRGUYRKSA-N
MW192.26 g/mol
LogP2.56
Rot. Bonds

About (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole

(3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole (PubChem CID 102320919) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
PubChem CID102320919
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
SMILESCC1(C)O[C@H]2CC3=C(CC=C3)C[C@@H]2O1
InChIInChI=1S/C12H16O2/c1-12(2)13-10-6-8-4-3-5-9(8)7-11(10)14-12/h3-4,10-11H,5-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyHRPCKPFSXLUQMI-QWRGUYRKSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
The IUPAC name of (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole (CID 102320919) is (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole.
What is the SMILES notation for (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
The canonical SMILES for (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole is CC1(C)O[C@H]2CC3=C(CC=C3)C[C@@H]2O1.
What is the InChIKey of (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
The InChIKey is HRPCKPFSXLUQMI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)13-10-6-8-4-3-5-9(8)7-11(10)14-12/h3-4,10-11H,5-7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
(3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole has a molecular weight of 192.26 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole is sourced from PubChem (CID 102320919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).