(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one

C11H16O5S — CID 167192068

IUPAC(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one
SMILESCOC1O[C@]2(SC(C)C2=O)C2OC(C)(C)OC12
InChIInChI=1S/C11H16O5S/c1-5-7(12)11(17-5)8-6(9(13-4)16-11)14-10(2,3)15-8/h5-6,8-9H,1-4H3/t5?,6?,8?,9?,11-/m1/s1
InChIKeyQXNXFRJNQKQMCL-PAPMHXRCSA-N
MW260.31 g/mol
LogP0.91
Rot. Bonds1

About (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one

(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one (PubChem CID 167192068) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one.

Molecular Properties

Compound Name(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one
PubChem CID167192068
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one
SMILESCOC1O[C@]2(SC(C)C2=O)C2OC(C)(C)OC12
InChIInChI=1S/C11H16O5S/c1-5-7(12)11(17-5)8-6(9(13-4)16-11)14-10(2,3)15-8/h5-6,8-9H,1-4H3/t5?,6?,8?,9?,11-/m1/s1
InChIKeyQXNXFRJNQKQMCL-PAPMHXRCSA-N
XLogP0.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one with MolForge

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Related Compounds

(3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155407498
(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
(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 163577047
(3aS,4S,6R,6aR)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 138741487
(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 164935198
(3aS,6R,6aR)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 155409100
(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-ol
CID 167191478
(3aR,4R)-1',1'-dibromo-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]
CID 164935204
(3'R,4R)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 167191425
(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-ol
CID 164935294
methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
CID 164935212
[(1'R,3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 44551401

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one?
The IUPAC name of (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one (CID 167192068) is (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one.
What is the SMILES notation for (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one?
The canonical SMILES for (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one is COC1O[C@]2(SC(C)C2=O)C2OC(C)(C)OC12.
What is the InChIKey of (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one?
The InChIKey is QXNXFRJNQKQMCL-PAPMHXRCSA-N. The full InChI is InChI=1S/C11H16O5S/c1-5-7(12)11(17-5)8-6(9(13-4)16-11)14-10(2,3)15-8/h5-6,8-9H,1-4H3/t5?,6?,8?,9?,11-/m1/s1.
What are the key properties of (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one?
(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one has a molecular weight of 260.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one is sourced from PubChem (CID 167192068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).