[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate

C17H19NO4 — CID 143157628

IUPAC[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H]2CC(C)[C@@H](/C(C#N)=C/O)O2)cc1
InChIInChI=1S/C17H19NO4/c1-11-3-5-13(6-4-11)17(20)21-10-15-7-12(2)16(22-15)14(8-18)9-19/h3-6,9,12,15-16,19H,7,10H2,1-2H3/b14-9+/t12?,15-,16-/m0/s1
InChIKeyGAIMNFDNAAEBBN-RYEONGQGSA-N
MW301.34 g/mol
LogP2.91
Rot. Bonds4

About [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate

[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 143157628) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate
PubChem CID143157628
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H]2CC(C)[C@@H](/C(C#N)=C/O)O2)cc1
InChIInChI=1S/C17H19NO4/c1-11-3-5-13(6-4-11)17(20)21-10-15-7-12(2)16(22-15)14(8-18)9-19/h3-6,9,12,15-16,19H,7,10H2,1-2H3/b14-9+/t12?,15-,16-/m0/s1
InChIKeyGAIMNFDNAAEBBN-RYEONGQGSA-N
XLogP2.91
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191
(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate
CID 142701000
(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
CID 178006698
[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde
CID 142541640
acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
CID 170572386
[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate
CID 144905681
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)
CID 143157589
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate (CID 143157628) is [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@H]2CC(C)[C@@H](/C(C#N)=C/O)O2)cc1.
What is the InChIKey of [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is GAIMNFDNAAEBBN-RYEONGQGSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-3-5-13(6-4-11)17(20)21-10-15-7-12(2)16(22-15)14(8-18)9-19/h3-6,9,12,15-16,19H,7,10H2,1-2H3/b14-9+/t12?,15-,16-/m0/s1.
What are the key properties of [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate?
[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 301.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 143157628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).