(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one

C13H18O3 — CID 11816908

IUPAC(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
SMILESCC1(C)O[C@@H]2[C@H]3C(=O)C(C)(C)[C@H]3C=C[C@@H]2O1
InChIInChI=1S/C13H18O3/c1-12(2)7-5-6-8-10(9(7)11(12)14)16-13(3,4)15-8/h5-10H,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKeyMANAPCHXGSTVJL-XKNYDFJKSA-N
MW222.28 g/mol
LogP1.92
Rot. Bonds

About (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one

(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one (PubChem CID 11816908) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
PubChem CID11816908
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
SMILESCC1(C)O[C@@H]2[C@H]3C(=O)C(C)(C)[C@H]3C=C[C@@H]2O1
InChIInChI=1S/C13H18O3/c1-12(2)7-5-6-8-10(9(7)11(12)14)16-13(3,4)15-8/h5-10H,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKeyMANAPCHXGSTVJL-XKNYDFJKSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.92
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 (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
The IUPAC name of (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one (CID 11816908) is (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one.
What is the SMILES notation for (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
The canonical SMILES for (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one is CC1(C)O[C@@H]2[C@H]3C(=O)C(C)(C)[C@H]3C=C[C@@H]2O1.
What is the InChIKey of (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
The InChIKey is MANAPCHXGSTVJL-XKNYDFJKSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)7-5-6-8-10(9(7)11(12)14)16-13(3,4)15-8/h5-10H,1-4H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one has a molecular weight of 222.28 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one is sourced from PubChem (CID 11816908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).