[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate

C32H38O10S4 — CID 162052417

IUPAC[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](OC(=S)SC)[C@H]1OC(=S)SC.CO[C@H]1C=C[C@@H](COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C18H22O6S4.C14H16O4/c1-10-5-7-11(8-6-10)15(19)21-9-12-13(23-17(25)27-3)14(16(20-2)22-12)24-18(26)28-4;1-10-3-5-11(6-4-10)14(15)17-9-12-7-8-13(16-2)18-12/h5-8,12-14,16H,9H2,1-4H3;3-8,12-13H,9H2,1-2H3/t12-,13-,14-,16-;12-,13+/m10/s1
InChIKeyYYSIGBVARLUTPW-LPTYPWPISA-N
MW710.91 g/mol
LogP5.67
Rot. Bonds10

About [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate

[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate (PubChem CID 162052417) has the molecular formula C32H38O10S4 and a molecular weight of 710.91 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
PubChem CID162052417
Molecular FormulaC32H38O10S4
Molecular Weight710.91 g/mol
Exact Mass710.13
IUPAC Name[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](OC(=S)SC)[C@H]1OC(=S)SC.CO[C@H]1C=C[C@@H](COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C18H22O6S4.C14H16O4/c1-10-5-7-11(8-6-10)15(19)21-9-12-13(23-17(25)27-3)14(16(20-2)22-12)24-18(26)28-4;1-10-3-5-11(6-4-10)14(15)17-9-12-7-8-13(16-2)18-12/h5-8,12-14,16H,9H2,1-4H3;3-8,12-13H,9H2,1-2H3/t12-,13-,14-,16-;12-,13+/m10/s1
InChIKeyYYSIGBVARLUTPW-LPTYPWPISA-N
XLogP5.67
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate
CID 144905681
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
(2S,3R,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol;[(2S,3S,4R)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 160683027
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate
CID 88887614
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3R,4R,5S,6S)-4,5-dibenzoyloxy-3-chloro-6-methoxyoxan-2-yl]methyl benzoate
CID 98049171

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate (CID 162052417) is [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate is CO[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](OC(=S)SC)[C@H]1OC(=S)SC.CO[C@H]1C=C[C@@H](COC(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate?
The InChIKey is YYSIGBVARLUTPW-LPTYPWPISA-N. The full InChI is InChI=1S/C18H22O6S4.C14H16O4/c1-10-5-7-11(8-6-10)15(19)21-9-12-13(23-17(25)27-3)14(16(20-2)22-12)24-18(26)28-4;1-10-3-5-11(6-4-10)14(15)17-9-12-7-8-13(16-2)18-12/h5-8,12-14,16H,9H2,1-4H3;3-8,12-13H,9H2,1-2H3/t12-,13-,14-,16-;12-,13+/m10/s1.
What are the key properties of [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate has a molecular weight of 710.91 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 162052417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).