[5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate

C30H27NO7 — CID 175910037

IUPAC[5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
SMILESN#CC1OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
InChIInChI=1S/C30H27NO7/c31-19-24-29(37-27(33)17-22-12-6-2-7-13-22)30(38-28(34)18-23-14-8-3-9-15-23)25(36-24)20-35-26(32)16-21-10-4-1-5-11-21/h1-15,24-25,29-30H,16-18,20H2
InChIKeyKYWZONNUEQJDDY-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.37
Rot. Bonds10

About [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate

[5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate (PubChem CID 175910037) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
PubChem CID175910037
Molecular FormulaC30H27NO7
Molecular Weight513.55 g/mol
Exact Mass513.18
IUPAC Name[5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
SMILESN#CC1OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
InChIInChI=1S/C30H27NO7/c31-19-24-29(37-27(33)17-22-12-6-2-7-13-22)30(38-28(34)18-23-14-8-3-9-15-23)25(36-24)20-35-26(32)16-21-10-4-1-5-11-21/h1-15,24-25,29-30H,16-18,20H2
InChIKeyKYWZONNUEQJDDY-UHFFFAOYSA-N
XLogP3.37
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 124556174
[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 154776282
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride
CID 90678028
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 172874280
cyclopropyl 2-phenylacetate
CID 135066962
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
[(2S,3S)-3-(2-phenylacetyl)oxy-1,4-dioxan-2-yl] 2-phenylacetate
CID 1106174
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101269036

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate (CID 175910037) is [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate is N#CC1OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1.
What is the InChIKey of [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is KYWZONNUEQJDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c31-19-24-29(37-27(33)17-22-12-6-2-7-13-22)30(38-28(34)18-23-14-8-3-9-15-23)25(36-24)20-35-26(32)16-21-10-4-1-5-11-21/h1-15,24-25,29-30H,16-18,20H2.
What are the key properties of [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
[5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 513.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 175910037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).