(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal

C17H23NO7 — CID 50993243

IUPAC(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
SMILESCOCO[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@@H](C)/C=C(\C)C=O
InChIInChI=1S/C17H23NO7/c1-11(9-19)6-12(2)16(25-10-22-3)14-7-13(23-4)8-15(18(20)21)17(14)24-5/h6-9,12,16H,10H2,1-5H3/b11-6+/t12-,16+/m0/s1
InChIKeyGKGXNHOCZZMXRY-OVIKPHDNSA-N
MW353.37 g/mol
LogP3.05
Rot. Bonds10

About (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal

(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal (PubChem CID 50993243) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal.

Molecular Properties

Compound Name(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
PubChem CID50993243
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
SMILESCOCO[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@@H](C)/C=C(\C)C=O
InChIInChI=1S/C17H23NO7/c1-11(9-19)6-12(2)16(25-10-22-3)14-7-13(23-4)8-15(18(20)21)17(14)24-5/h6-9,12,16H,10H2,1-5H3/b11-6+/t12-,16+/m0/s1
InChIKeyGKGXNHOCZZMXRY-OVIKPHDNSA-N
XLogP3.05
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
CID 10390739
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
(2R,3R,5S,6R)-6-(2,5-dimethoxy-3-nitrophenyl)-2,6-dimethoxy-5-methylhexane-1,3-diol
CID 11740062
(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
CID 11079906
CID 135048660
CID 135048660
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate
CID 10078591
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
N-ethyl-N-(4-methoxy-2,6-dinitrophenyl)hydroxylamine
CID 87512299
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal?
The IUPAC name of (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal (CID 50993243) is (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal.
What is the SMILES notation for (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal?
The canonical SMILES for (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal is COCO[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@@H](C)/C=C(\C)C=O.
What is the InChIKey of (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal?
The InChIKey is GKGXNHOCZZMXRY-OVIKPHDNSA-N. The full InChI is InChI=1S/C17H23NO7/c1-11(9-19)6-12(2)16(25-10-22-3)14-7-13(23-4)8-15(18(20)21)17(14)24-5/h6-9,12,16H,10H2,1-5H3/b11-6+/t12-,16+/m0/s1.
What are the key properties of (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal?
(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal has a molecular weight of 353.37 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal is sourced from PubChem (CID 50993243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).