dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate

C19H26O6S — CID 134937834

IUPACdimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
SMILESCOC(=O)[C@H](O)[C@@H](O[C@H](Sc1ccccc1)C1CCCCC1)C(=O)OC
InChIInChI=1S/C19H26O6S/c1-23-17(21)15(20)16(18(22)24-2)25-19(13-9-5-3-6-10-13)26-14-11-7-4-8-12-14/h4,7-8,11-13,15-16,19-20H,3,5-6,9-10H2,1-2H3/t15-,16-,19-/m1/s1
InChIKeyOFHNCZQMCALCHB-GPMSIDNRSA-N
MW382.48 g/mol
LogP2.78
Rot. Bonds8

About dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate

dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate (PubChem CID 134937834) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
PubChem CID134937834
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Namedimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
SMILESCOC(=O)[C@H](O)[C@@H](O[C@H](Sc1ccccc1)C1CCCCC1)C(=O)OC
InChIInChI=1S/C19H26O6S/c1-23-17(21)15(20)16(18(22)24-2)25-19(13-9-5-3-6-10-13)26-14-11-7-4-8-12-14/h4,7-8,11-13,15-16,19-20H,3,5-6,9-10H2,1-2H3/t15-,16-,19-/m1/s1
InChIKeyOFHNCZQMCALCHB-GPMSIDNRSA-N
XLogP2.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 102092208
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 134931536
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
(2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoic acid
CID 11414864

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate?
The IUPAC name of dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate (CID 134937834) is dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate is COC(=O)[C@H](O)[C@@H](O[C@H](Sc1ccccc1)C1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate?
The InChIKey is OFHNCZQMCALCHB-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H26O6S/c1-23-17(21)15(20)16(18(22)24-2)25-19(13-9-5-3-6-10-13)26-14-11-7-4-8-12-14/h4,7-8,11-13,15-16,19-20H,3,5-6,9-10H2,1-2H3/t15-,16-,19-/m1/s1.
What are the key properties of dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate?
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate has a molecular weight of 382.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate is sourced from PubChem (CID 134937834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).