ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate

C20H30O4S2 — CID 10763423

IUPACethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)[C@](O)(CCc1ccccc1)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C20H30O4S2/c1-4-20(25-14-9-15-26(20)23)19(22,16(3)18(21)24-5-2)13-12-17-10-7-6-8-11-17/h6-8,10-11,16,22H,4-5,9,12-15H2,1-3H3/t16-,19-,20-,26-/m1/s1
InChIKeySDQWRWJNCIGCTD-HMAAEBDVSA-N
MW398.59 g/mol
LogP3.54
Rot. Bonds8

About ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate (PubChem CID 10763423) has the molecular formula C20H30O4S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
PubChem CID10763423
Molecular FormulaC20H30O4S2
Molecular Weight398.59 g/mol
Exact Mass398.16
IUPAC Nameethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)[C@](O)(CCc1ccccc1)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C20H30O4S2/c1-4-20(25-14-9-15-26(20)23)19(22,16(3)18(21)24-5-2)13-12-17-10-7-6-8-11-17/h6-8,10-11,16,22H,4-5,9,12-15H2,1-3H3/t16-,19-,20-,26-/m1/s1
InChIKeySDQWRWJNCIGCTD-HMAAEBDVSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
Diethyl 5-phenyl-1,3-dithiane-4,6-dicarboxylate 1,1,3,3-tetraoxide
CID 2817567
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate
CID 11088267
ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate
CID 13461152
diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15177784
methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate
CID 101497181
Dimethyl 2-[2-(methylsulfonyl)-1-phenylethyl] malonate
CID 129745014
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate
CID 134923992

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate?
The IUPAC name of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate (CID 10763423) is ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate is CCOC(=O)[C@@H](C)[C@](O)(CCc1ccccc1)[C@]1(CC)SCCC[S@]1=O.
What is the InChIKey of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate?
The InChIKey is SDQWRWJNCIGCTD-HMAAEBDVSA-N. The full InChI is InChI=1S/C20H30O4S2/c1-4-20(25-14-9-15-26(20)23)19(22,16(3)18(21)24-5-2)13-12-17-10-7-6-8-11-17/h6-8,10-11,16,22H,4-5,9,12-15H2,1-3H3/t16-,19-,20-,26-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate?
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate has a molecular weight of 398.59 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 10763423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).