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

C18H22O5S — CID 155409101

IUPAC(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCO[C@@H]1OC2(CC(CSc3ccccc3)C2=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22O5S/c1-17(2)21-13-15(22-17)18(23-16(13)20-3)9-11(14(18)19)10-24-12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t11?,13-,15+,16-,18?/m1/s1
InChIKeyIMQOZVGCBAWKOT-DNHLGGILSA-N
MW350.44 g/mol
LogP2.63
Rot. Bonds4

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

(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (PubChem CID 155409101) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[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-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
PubChem CID155409101
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCO[C@@H]1OC2(CC(CSc3ccccc3)C2=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22O5S/c1-17(2)21-13-15(22-17)18(23-16(13)20-3)9-11(14(18)19)10-24-12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t11?,13-,15+,16-,18?/m1/s1
InChIKeyIMQOZVGCBAWKOT-DNHLGGILSA-N
XLogP2.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[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-dimethyl-4'-(phenylsulfanylmethyl)spiro[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-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (CID 155409101) is (3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[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-dimethyl-4'-(phenylsulfanylmethyl)spiro[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-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is CO[C@@H]1OC2(CC(CSc3ccccc3)C2=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The InChIKey is IMQOZVGCBAWKOT-DNHLGGILSA-N. The full InChI is InChI=1S/C18H22O5S/c1-17(2)21-13-15(22-17)18(23-16(13)20-3)9-11(14(18)19)10-24-12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t11?,13-,15+,16-,18?/m1/s1.
What are the key properties of (3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one has a molecular weight of 350.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is sourced from PubChem (CID 155409101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).