(3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one

C11H14O4 — CID 11031089

IUPAC(3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one
SMILESCC1(C)O[C@H]2O[C@@]3(C=CC(=O)C3)C[C@H]2O1
InChIInChI=1S/C11H14O4/c1-10(2)13-8-6-11(15-9(8)14-10)4-3-7(12)5-11/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyWJFZDHOGSZWEKG-WCABBAIRSA-N
MW210.23 g/mol
LogP1.15
Rot. Bonds

About (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one

(3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one (PubChem CID 11031089) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one.

Molecular Properties

Compound Name(3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one
PubChem CID11031089
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one
SMILESCC1(C)O[C@H]2O[C@@]3(C=CC(=O)C3)C[C@H]2O1
InChIInChI=1S/C11H14O4/c1-10(2)13-8-6-11(15-9(8)14-10)4-3-7(12)5-11/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyWJFZDHOGSZWEKG-WCABBAIRSA-N
XLogP1.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
The IUPAC name of (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one (CID 11031089) is (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one.
What is the SMILES notation for (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
The canonical SMILES for (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one is CC1(C)O[C@H]2O[C@@]3(C=CC(=O)C3)C[C@H]2O1.
What is the InChIKey of (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
The InChIKey is WJFZDHOGSZWEKG-WCABBAIRSA-N. The full InChI is InChI=1S/C11H14O4/c1-10(2)13-8-6-11(15-9(8)14-10)4-3-7(12)5-11/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11-/m1/s1.
What are the key properties of (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
(3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one has a molecular weight of 210.23 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one is sourced from PubChem (CID 11031089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).