2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate

C18H21NO5 — CID 129120046

IUPAC2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate
SMILESC/C=C1/C(C)OC=C[C@H]1CC(=O)OCCc1ccc(O)c(N=O)c1
InChIInChI=1S/C18H21NO5/c1-3-15-12(2)23-9-7-14(15)11-18(21)24-8-6-13-4-5-17(20)16(10-13)19-22/h3-5,7,9-10,12,14,20H,6,8,11H2,1-2H3/b15-3-/t12?,14-/m0/s1
InChIKeyPBLIFXIHSUMDJI-TYXRYFIFSA-N
MW331.37 g/mol
LogP3.76
Rot. Bonds6

About 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate

2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate (PubChem CID 129120046) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate.

Molecular Properties

Compound Name2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate
PubChem CID129120046
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate
SMILESC/C=C1/C(C)OC=C[C@H]1CC(=O)OCCc1ccc(O)c(N=O)c1
InChIInChI=1S/C18H21NO5/c1-3-15-12(2)23-9-7-14(15)11-18(21)24-8-6-13-4-5-17(20)16(10-13)19-22/h3-5,7,9-10,12,14,20H,6,8,11H2,1-2H3/b15-3-/t12?,14-/m0/s1
InChIKeyPBLIFXIHSUMDJI-TYXRYFIFSA-N
XLogP3.76
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 159541165
methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
CID 122374766
methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 162934105
methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
CID 137487767
2-(3,4-dihydroxyphenyl)ethyl (4R,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171319346
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate
CID 58695229
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 132501730
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 5281544
methyl (4R,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162939701
(4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid
CID 126706248
ethane;4-ethyl-2-nitrosophenol
CID 177045182

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate?
The IUPAC name of 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate (CID 129120046) is 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate.
What is the SMILES notation for 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate?
The canonical SMILES for 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate is C/C=C1/C(C)OC=C[C@H]1CC(=O)OCCc1ccc(O)c(N=O)c1.
What is the InChIKey of 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate?
The InChIKey is PBLIFXIHSUMDJI-TYXRYFIFSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-15-12(2)23-9-7-14(15)11-18(21)24-8-6-13-4-5-17(20)16(10-13)19-22/h3-5,7,9-10,12,14,20H,6,8,11H2,1-2H3/b15-3-/t12?,14-/m0/s1.
What are the key properties of 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate?
2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate has a molecular weight of 331.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate is sourced from PubChem (CID 129120046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).