diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate

C16H19ClO6S — CID 132504863

IUPACdiethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccc(Cl)cc2)OC[C@@H]1O
InChIInChI=1S/C16H19ClO6S/c1-3-21-14(19)16(15(20)22-4-2)12(18)9-23-13(24-16)10-5-7-11(17)8-6-10/h5-8,12-13,18H,3-4,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyTVKRKTKEBFNXKU-STQMWFEESA-N
MW374.84 g/mol
LogP2.33
Rot. Bonds5

About diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate

diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate (PubChem CID 132504863) has the molecular formula C16H19ClO6S and a molecular weight of 374.84 g/mol. Its IUPAC name is diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate
PubChem CID132504863
Molecular FormulaC16H19ClO6S
Molecular Weight374.84 g/mol
Exact Mass374.06
IUPAC Namediethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccc(Cl)cc2)OC[C@@H]1O
InChIInChI=1S/C16H19ClO6S/c1-3-21-14(19)16(15(20)22-4-2)12(18)9-23-13(24-16)10-5-7-11(17)8-6-10/h5-8,12-13,18H,3-4,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyTVKRKTKEBFNXKU-STQMWFEESA-N
XLogP2.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73347533
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(4-chlorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343448
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(4-chlorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343449
1-[(4-Chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol
CID 21423803
1-[(4-Chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol
CID 21423845
2-[[2-(4-Chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
CID 66843293
Ethyl 2-o-levulinoyl-3-o-benzyl-1-thio-alpha-d-fucopyranoside
CID 67420024
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate
CID 69905024
Butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid
CID 70555547
2-Butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid
CID 70556544
[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate
CID 91560344
(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol
CID 118336477

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate?
The IUPAC name of diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate (CID 132504863) is diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate?
The canonical SMILES for diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccc(Cl)cc2)OC[C@@H]1O.
What is the InChIKey of diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate?
The InChIKey is TVKRKTKEBFNXKU-STQMWFEESA-N. The full InChI is InChI=1S/C16H19ClO6S/c1-3-21-14(19)16(15(20)22-4-2)12(18)9-23-13(24-16)10-5-7-11(17)8-6-10/h5-8,12-13,18H,3-4,9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate?
diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate has a molecular weight of 374.84 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,5S)-2-(4-chlorophenyl)-5-hydroxy-1,3-oxathiane-4,4-dicarboxylate is sourced from PubChem (CID 132504863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).