(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C10H16O3 — CID 15834237

IUPAC(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCO[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-5-4-7(11-3)6-9(8)13-10/h4-5,7-9H,6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyZVISFIDEEXREES-HRDYMLBCSA-N
MW184.23 g/mol
LogP1.48
Rot. Bonds1

About (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 15834237) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID15834237
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCO[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-5-4-7(11-3)6-9(8)13-10/h4-5,7-9H,6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyZVISFIDEEXREES-HRDYMLBCSA-N
XLogP1.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 15834237) is (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CO[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is ZVISFIDEEXREES-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)12-8-5-4-7(11-3)6-9(8)13-10/h4-5,7-9H,6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 184.23 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 15834237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).