(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one

C19H22O4S — CID 10360272

IUPAC(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
SMILESCC1(C)COC2(C=C[C@]3(CSc4ccccc4)OC(=O)C[C@H]23)OC1
InChIInChI=1S/C19H22O4S/c1-17(2)11-21-19(22-12-17)9-8-18(15(19)10-16(20)23-18)13-24-14-6-4-3-5-7-14/h3-9,15H,10-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyDYGWOCNVZCXTKK-MAUKXSAKSA-N
MW346.45 g/mol
LogP3.42
Rot. Bonds3

About (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one

(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one (PubChem CID 10360272) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one.

Molecular Properties

Compound Name(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
PubChem CID10360272
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
SMILESCC1(C)COC2(C=C[C@]3(CSc4ccccc4)OC(=O)C[C@H]23)OC1
InChIInChI=1S/C19H22O4S/c1-17(2)11-21-19(22-12-17)9-8-18(15(19)10-16(20)23-18)13-24-14-6-4-3-5-7-14/h3-9,15H,10-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyDYGWOCNVZCXTKK-MAUKXSAKSA-N
XLogP3.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one with MolForge

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Related Compounds

4-(Phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 72755992
ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 135010073
methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10319968
(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11791477
(3'aS,6'aS)-6'a-(benzenesulfinylmethyl)-5,5-dimethylspiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
CID 9998743
(3aS,4S,6aR)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11218831
[(2S,3R,4R)-4-methyl-5-oxo-3-phenylsulfanyloxolan-2-yl] (3aS,6aS)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 21627460
(5R)-5-methyl-5-[(2S,3R,4R)-2-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]furan-2-one
CID 21795754
dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate
CID 101225525
[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate
CID 102124110

Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one?
The IUPAC name of (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one (CID 10360272) is (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one.
What is the SMILES notation for (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one?
The canonical SMILES for (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one is CC1(C)COC2(C=C[C@]3(CSc4ccccc4)OC(=O)C[C@H]23)OC1.
What is the InChIKey of (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one?
The InChIKey is DYGWOCNVZCXTKK-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H22O4S/c1-17(2)11-21-19(22-12-17)9-8-18(15(19)10-16(20)23-18)13-24-14-6-4-3-5-7-14/h3-9,15H,10-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one?
(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one has a molecular weight of 346.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one is sourced from PubChem (CID 10360272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).