(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one

C19H24O4S — CID 164673228

IUPAC(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESC=C[C@]1(C)COC(=O)[C@@]12OC(C)(C)O[C@@H]2CCSc1ccccc1
InChIInChI=1S/C19H24O4S/c1-5-18(4)13-21-16(20)19(18)15(22-17(2,3)23-19)11-12-24-14-9-7-6-8-10-14/h5-10,15H,1,11-13H2,2-4H3/t15-,18-,19-/m1/s1
InChIKeyZGFUXDCNNZJIBX-ATZDWAIDSA-N
MW348.46 g/mol
LogP3.81
Rot. Bonds5

About (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one

(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one (PubChem CID 164673228) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
PubChem CID164673228
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESC=C[C@]1(C)COC(=O)[C@@]12OC(C)(C)O[C@@H]2CCSc1ccccc1
InChIInChI=1S/C19H24O4S/c1-5-18(4)13-21-16(20)19(18)15(22-17(2,3)23-19)11-12-24-14-9-7-6-8-10-14/h5-10,15H,1,11-13H2,2-4H3/t15-,18-,19-/m1/s1
InChIKeyZGFUXDCNNZJIBX-ATZDWAIDSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one with MolForge

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Related Compounds

ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 11404942
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 101505252
Methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 15127655
[(3R,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
CID 23253904
[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
CID 23253905
Ethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2,5,5-tetramethyl-1,3-dioxolane-4-carboxylate
CID 101198778
Ethyl 5-ethyl-4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101198779
Methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate
CID 101198780

Frequently Asked Questions

What is the IUPAC name of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one?
The IUPAC name of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one (CID 164673228) is (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one is C=C[C@]1(C)COC(=O)[C@@]12OC(C)(C)O[C@@H]2CCSc1ccccc1.
What is the InChIKey of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one?
The InChIKey is ZGFUXDCNNZJIBX-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H24O4S/c1-5-18(4)13-21-16(20)19(18)15(22-17(2,3)23-19)11-12-24-14-9-7-6-8-10-14/h5-10,15H,1,11-13H2,2-4H3/t15-,18-,19-/m1/s1.
What are the key properties of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one?
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one has a molecular weight of 348.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 164673228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).