(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one

C11H16O5 — CID 155737472

IUPAC(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCO[C@@H]1OC2(CCC2=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O5/c1-10(2)14-7-8(15-10)11(5-4-6(11)12)16-9(7)13-3/h7-9H,4-5H2,1-3H3/t7-,8+,9-,11?/m1/s1
InChIKeyQGGFMTUDZRQEAQ-OCKNEMTGSA-N
MW228.24 g/mol
LogP0.61
Rot. Bonds1

About (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one

(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (PubChem CID 155737472) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
PubChem CID155737472
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCO[C@@H]1OC2(CCC2=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O5/c1-10(2)14-7-8(15-10)11(5-4-6(11)12)16-9(7)13-3/h7-9H,4-5H2,1-3H3/t7-,8+,9-,11?/m1/s1
InChIKeyQGGFMTUDZRQEAQ-OCKNEMTGSA-N
XLogP0.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The IUPAC name of (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (CID 155737472) is (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one.
What is the SMILES notation for (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The canonical SMILES for (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is CO[C@@H]1OC2(CCC2=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The InChIKey is QGGFMTUDZRQEAQ-OCKNEMTGSA-N. The full InChI is InChI=1S/C11H16O5/c1-10(2)14-7-8(15-10)11(5-4-6(11)12)16-9(7)13-3/h7-9H,4-5H2,1-3H3/t7-,8+,9-,11?/m1/s1.
What are the key properties of (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one has a molecular weight of 228.24 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is sourced from PubChem (CID 155737472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).