methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate

C22H33NO8 — CID 16758920

IUPACmethyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate
SMILESCCOC(c1cc(OC)cc([N+](=O)[O-])c1OC)C(C)C(OC)[C@@H](C)/C=C/CC(=O)OC
InChIInChI=1S/C22H33NO8/c1-8-31-21(15(3)20(29-6)14(2)10-9-11-19(24)28-5)17-12-16(27-4)13-18(23(25)26)22(17)30-7/h9-10,12-15,20-21H,8,11H2,1-7H3/b10-9+/t14-,15?,20?,21?/m0/s1
InChIKeyODXWPZBXBHPTPI-CVQQBQHSSA-N
MW439.51 g/mol
LogP4.10
Rot. Bonds13

About methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate

methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate (PubChem CID 16758920) has the molecular formula C22H33NO8 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate
PubChem CID16758920
Molecular FormulaC22H33NO8
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Namemethyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate
SMILESCCOC(c1cc(OC)cc([N+](=O)[O-])c1OC)C(C)C(OC)[C@@H](C)/C=C/CC(=O)OC
InChIInChI=1S/C22H33NO8/c1-8-31-21(15(3)20(29-6)14(2)10-9-11-19(24)28-5)17-12-16(27-4)13-18(23(25)26)22(17)30-7/h9-10,12-15,20-21H,8,11H2,1-7H3/b10-9+/t14-,15?,20?,21?/m0/s1
InChIKeyODXWPZBXBHPTPI-CVQQBQHSSA-N
XLogP4.10
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate?
The IUPAC name of methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate (CID 16758920) is methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate.
What is the SMILES notation for methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate?
The canonical SMILES for methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate is CCOC(c1cc(OC)cc([N+](=O)[O-])c1OC)C(C)C(OC)[C@@H](C)/C=C/CC(=O)OC.
What is the InChIKey of methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate?
The InChIKey is ODXWPZBXBHPTPI-CVQQBQHSSA-N. The full InChI is InChI=1S/C22H33NO8/c1-8-31-21(15(3)20(29-6)14(2)10-9-11-19(24)28-5)17-12-16(27-4)13-18(23(25)26)22(17)30-7/h9-10,12-15,20-21H,8,11H2,1-7H3/b10-9+/t14-,15?,20?,21?/m0/s1.
What are the key properties of methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate?
methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate has a molecular weight of 439.51 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-8-(2,5-dimethoxy-3-nitrophenyl)-8-ethoxy-6-methoxy-5,7-dimethyloct-3-enoate is sourced from PubChem (CID 16758920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).