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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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).