2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid

C26H35ClN2O6 — CID 137315853

IUPAC2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
SMILESCOc1c(Cl)c(C)c(/C=N/O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCC(=O)O)[C@@H]1C
InChIInChI=1S/C26H35ClN2O6/c1-15(7-9-19-24(32)20(13-28-33)17(3)23(27)25(19)34-6)11-12-26(5)16(2)8-10-21(18(26)4)29-35-14-22(30)31/h7,11-13,16,18,32-33H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+,28-13+,29-21+/t16-,18+,26+/m1/s1
InChIKeyQJTKYZJVDSUQSN-VKXJJTEDSA-N
MW507.03 g/mol
LogP5.75
Rot. Bonds9

About 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid

2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid (PubChem CID 137315853) has the molecular formula C26H35ClN2O6 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
PubChem CID137315853
Molecular FormulaC26H35ClN2O6
Molecular Weight507.03 g/mol
Exact Mass506.22
IUPAC Name2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
SMILESCOc1c(Cl)c(C)c(/C=N/O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCC(=O)O)[C@@H]1C
InChIInChI=1S/C26H35ClN2O6/c1-15(7-9-19-24(32)20(13-28-33)17(3)23(27)25(19)34-6)11-12-26(5)16(2)8-10-21(18(26)4)29-35-14-22(30)31/h7,11-13,16,18,32-33H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+,28-13+,29-21+/t16-,18+,26+/m1/s1
InChIKeyQJTKYZJVDSUQSN-VKXJJTEDSA-N
XLogP5.75
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid (CID 137315853) is 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid is COc1c(Cl)c(C)c(/C=N/O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCC(=O)O)[C@@H]1C.
What is the InChIKey of 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
The InChIKey is QJTKYZJVDSUQSN-VKXJJTEDSA-N. The full InChI is InChI=1S/C26H35ClN2O6/c1-15(7-9-19-24(32)20(13-28-33)17(3)23(27)25(19)34-6)11-12-26(5)16(2)8-10-21(18(26)4)29-35-14-22(30)31/h7,11-13,16,18,32-33H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+,28-13+,29-21+/t16-,18+,26+/m1/s1.
What are the key properties of 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid has a molecular weight of 507.03 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid is sourced from PubChem (CID 137315853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).