methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

C22H32O5S — CID 157239159

IUPACmethyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@@H](C)[C@@H](C)C([C@H](C)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C22H32O5S/c1-14-12-22(20(23)24-6,28-17-10-8-7-9-11-17)27-19(15(14)2)16(3)18-13-25-21(4,5)26-18/h7-11,14-16,18-19H,12-13H2,1-6H3/t14-,15-,16-,18-,19?,22-/m1/s1
InChIKeyJFUGJMSXHQSSQZ-WVFCFQIMSA-N
MW408.56 g/mol
LogP4.50
Rot. Bonds5

About methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 157239159) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID157239159
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Namemethyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@@H](C)[C@@H](C)C([C@H](C)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C22H32O5S/c1-14-12-22(20(23)24-6,28-17-10-8-7-9-11-17)27-19(15(14)2)16(3)18-13-25-21(4,5)26-18/h7-11,14-16,18-19H,12-13H2,1-6H3/t14-,15-,16-,18-,19?,22-/m1/s1
InChIKeyJFUGJMSXHQSSQZ-WVFCFQIMSA-N
XLogP4.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10547564
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
(17R)-3,3,17-trimethyl-13,13-bis(phenylsulfanyl)-1,5,15-trioxaspiro[5.12]octadecan-14-one
CID 21628097
methyl (2E,4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 14182666
methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 56984328
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423
methyl 6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435438

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (CID 157239159) is methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@@H](C)[C@@H](C)C([C@H](C)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is JFUGJMSXHQSSQZ-WVFCFQIMSA-N. The full InChI is InChI=1S/C22H32O5S/c1-14-12-22(20(23)24-6,28-17-10-8-7-9-11-17)27-19(15(14)2)16(3)18-13-25-21(4,5)26-18/h7-11,14-16,18-19H,12-13H2,1-6H3/t14-,15-,16-,18-,19?,22-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 408.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 157239159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).