ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate

C18H26O4S — CID 11013190

IUPACethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(C)(C)CSc1ccccc1
InChIInChI=1S/C18H26O4S/c1-6-20-16(19)14-15(22-18(4,5)21-14)17(2,3)12-23-13-10-8-7-9-11-13/h7-11,14-15H,6,12H2,1-5H3/t14-,15-/m1/s1
InChIKeyBARYUINSSKCJMQ-HUUCEWRRSA-N
MW338.47 g/mol
LogP3.89
Rot. Bonds6

About ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate

ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate (PubChem CID 11013190) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
PubChem CID11013190
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Nameethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(C)(C)CSc1ccccc1
InChIInChI=1S/C18H26O4S/c1-6-20-16(19)14-15(22-18(4,5)21-14)17(2,3)12-23-13-10-8-7-9-11-13/h7-11,14-15H,6,12H2,1-5H3/t14-,15-/m1/s1
InChIKeyBARYUINSSKCJMQ-HUUCEWRRSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate
CID 15440061
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
Methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate
CID 11140636
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 164673228
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-fluoro-2-phenylsulfanylacetate
CID 10979413
(4,4-Dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate
CID 23237128
Methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate
CID 86974903
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-fluoro-2-phenylsulfanylacetate
CID 101220267

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate (CID 11013190) is ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(C)(C)CSc1ccccc1.
What is the InChIKey of ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate?
The InChIKey is BARYUINSSKCJMQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26O4S/c1-6-20-16(19)14-15(22-18(4,5)21-14)17(2,3)12-23-13-10-8-7-9-11-13/h7-11,14-15H,6,12H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate?
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11013190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).