[(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

C35H32N2O8 — CID 90735279

IUPAC[(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2O[C@H](C(C#N)=COCC#N)[C@](C)(OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H32N2O8/c1-22-5-11-25(12-6-22)32(38)42-21-29-31(44-33(39)26-13-7-23(2)8-14-26)35(4,30(43-29)28(19-37)20-41-18-17-36)45-34(40)27-15-9-24(3)10-16-27/h5-16,20,29-31H,18,21H2,1-4H3/t29?,30-,31-,35+/m1/s1
InChIKeyBDRBMWCKXJPPSV-DCTJOMKSSA-N
MW608.65 g/mol
LogP5.33
Rot. Bonds10

About [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

[(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 90735279) has the molecular formula C35H32N2O8 and a molecular weight of 608.65 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID90735279
Molecular FormulaC35H32N2O8
Molecular Weight608.65 g/mol
Exact Mass608.22
IUPAC Name[(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2O[C@H](C(C#N)=COCC#N)[C@](C)(OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H32N2O8/c1-22-5-11-25(12-6-22)32(38)42-21-29-31(44-33(39)26-13-7-23(2)8-14-26)35(4,30(43-29)28(19-37)20-41-18-17-36)45-34(40)27-15-9-24(3)10-16-27/h5-16,20,29-31H,18,21H2,1-4H3/t29?,30-,31-,35+/m1/s1
InChIKeyBDRBMWCKXJPPSV-DCTJOMKSSA-N
XLogP5.33
TPSA144.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 58013230
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90448852
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate
CID 143157628
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (CID 90735279) is [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2O[C@H](C(C#N)=COCC#N)[C@](C)(OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is BDRBMWCKXJPPSV-DCTJOMKSSA-N. The full InChI is InChI=1S/C35H32N2O8/c1-22-5-11-25(12-6-22)32(38)42-21-29-31(44-33(39)26-13-7-23(2)8-14-26)35(4,30(43-29)28(19-37)20-41-18-17-36)45-34(40)27-15-9-24(3)10-16-27/h5-16,20,29-31H,18,21H2,1-4H3/t29?,30-,31-,35+/m1/s1.
What are the key properties of [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
[(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 608.65 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[1-cyano-2-(cyanomethoxy)ethenyl]-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 90735279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).