[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate

C26H34N2O5 — CID 67924160

IUPAC[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
SMILESCCCCCCOC1=CC(=O)N([C@@H]2c3cc(C#N)ccc3OC(CC)(CC)[C@H]2OC(C)=O)C1
InChIInChI=1S/C26H34N2O5/c1-5-8-9-10-13-31-20-15-23(30)28(17-20)24-21-14-19(16-27)11-12-22(21)33-26(6-2,7-3)25(24)32-18(4)29/h11-12,14-15,24-25H,5-10,13,17H2,1-4H3/t24-,25+/m1/s1
InChIKeyYLVVJTWOZLRENU-RPBOFIJWSA-N
MW454.57 g/mol
LogP4.81
Rot. Bonds10

About [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate

[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate (PubChem CID 67924160) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
PubChem CID67924160
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
SMILESCCCCCCOC1=CC(=O)N([C@@H]2c3cc(C#N)ccc3OC(CC)(CC)[C@H]2OC(C)=O)C1
InChIInChI=1S/C26H34N2O5/c1-5-8-9-10-13-31-20-15-23(30)28(17-20)24-21-14-19(16-27)11-12-22(21)33-26(6-2,7-3)25(24)32-18(4)29/h11-12,14-15,24-25H,5-10,13,17H2,1-4H3/t24-,25+/m1/s1
InChIKeyYLVVJTWOZLRENU-RPBOFIJWSA-N
XLogP4.81
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19982657
(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 67924149
(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile
CID 18644276
[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
CID 18644285
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15007591
dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 118287332
2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 14301339
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795
4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14517479
[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092524
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 166057793

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate (CID 67924160) is [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate is CCCCCCOC1=CC(=O)N([C@@H]2c3cc(C#N)ccc3OC(CC)(CC)[C@H]2OC(C)=O)C1.
What is the InChIKey of [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is YLVVJTWOZLRENU-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-8-9-10-13-31-20-15-23(30)28(17-20)24-21-14-19(16-27)11-12-22(21)33-26(6-2,7-3)25(24)32-18(4)29/h11-12,14-15,24-25H,5-10,13,17H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 454.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 67924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).