ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate

C29H41ClN2O6 — CID 172986871

IUPACethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=NCO)c(C)c(Cl)c2OC)[C@H]1C
InChIInChI=1S/C29H41ClN2O6/c1-8-37-25(34)16-38-32-24-12-10-19(3)29(6,21(24)5)14-13-18(2)9-11-22-27(35)23(15-31-17-33)20(4)26(30)28(22)36-7/h9,13-15,19,21,33,35H,8,10-12,16-17H2,1-7H3/b14-13+,18-9+,31-15?,32-24+/t19-,21+,29+/m1/s1
InChIKeyHJMRWNRDHPRETB-HOACYAKTSA-N
MW549.11 g/mol
LogP5.78
Rot. Bonds11

About ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate

ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate (PubChem CID 172986871) has the molecular formula C29H41ClN2O6 and a molecular weight of 549.11 g/mol. Its IUPAC name is ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate
PubChem CID172986871
Molecular FormulaC29H41ClN2O6
Molecular Weight549.11 g/mol
Exact Mass548.27
IUPAC Nameethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=NCO)c(C)c(Cl)c2OC)[C@H]1C
InChIInChI=1S/C29H41ClN2O6/c1-8-37-25(34)16-38-32-24-12-10-19(3)29(6,21(24)5)14-13-18(2)9-11-22-27(35)23(15-31-17-33)20(4)26(30)28(22)36-7/h9,13-15,19,21,33,35H,8,10-12,16-17H2,1-7H3/b14-13+,18-9+,31-15?,32-24+/t19-,21+,29+/m1/s1
InChIKeyHJMRWNRDHPRETB-HOACYAKTSA-N
XLogP5.78
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate (CID 172986871) is ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate is CCOC(=O)CO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=NCO)c(C)c(Cl)c2OC)[C@H]1C.
What is the InChIKey of ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate?
The InChIKey is HJMRWNRDHPRETB-HOACYAKTSA-N. The full InChI is InChI=1S/C29H41ClN2O6/c1-8-37-25(34)16-38-32-24-12-10-19(3)29(6,21(24)5)14-13-18(2)9-11-22-27(35)23(15-31-17-33)20(4)26(30)28(22)36-7/h9,13-15,19,21,33,35H,8,10-12,16-17H2,1-7H3/b14-13+,18-9+,31-15?,32-24+/t19-,21+,29+/m1/s1.
What are the key properties of ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate?
ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate has a molecular weight of 549.11 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate is sourced from PubChem (CID 172986871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).