methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate

C18H25NO7 — CID 16758534

IUPACmethyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate
SMILESCCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@H](C)/C=C\CC(=O)OC
InChIInChI=1S/C18H25NO7/c1-6-26-17(12(2)8-7-9-16(20)24-4)14-10-13(23-3)11-15(19(21)22)18(14)25-5/h7-8,10-12,17H,6,9H2,1-5H3/b8-7-/t12-,17+/m1/s1
InChIKeyFRENSWPRYDRYLT-IMKMYNEFSA-N
MW367.40 g/mol
LogP3.44
Rot. Bonds10

About methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate

methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate (PubChem CID 16758534) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate
PubChem CID16758534
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Namemethyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate
SMILESCCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@H](C)/C=C\CC(=O)OC
InChIInChI=1S/C18H25NO7/c1-6-26-17(12(2)8-7-9-16(20)24-4)14-10-13(23-3)11-15(19(21)22)18(14)25-5/h7-8,10-12,17H,6,9H2,1-5H3/b8-7-/t12-,17+/m1/s1
InChIKeyFRENSWPRYDRYLT-IMKMYNEFSA-N
XLogP3.44
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate?
The IUPAC name of methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate (CID 16758534) is methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate.
What is the SMILES notation for methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate?
The canonical SMILES for methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate is CCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@H](C)/C=C\CC(=O)OC.
What is the InChIKey of methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate?
The InChIKey is FRENSWPRYDRYLT-IMKMYNEFSA-N. The full InChI is InChI=1S/C18H25NO7/c1-6-26-17(12(2)8-7-9-16(20)24-4)14-10-13(23-3)11-15(19(21)22)18(14)25-5/h7-8,10-12,17H,6,9H2,1-5H3/b8-7-/t12-,17+/m1/s1.
What are the key properties of methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate?
methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate has a molecular weight of 367.40 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R,6S)-6-(2,5-dimethoxy-3-nitrophenyl)-6-ethoxy-5-methylhex-3-enoate is sourced from PubChem (CID 16758534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).