[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate

C14H16Cl2O5 — CID 101137825

IUPAC[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
SMILESCO[13c]1[13c](Cl)[13cH][13c]([13C@H](OC(C)=O)[C@@H](C)OC(C)=O)[13cH][13c]1Cl
InChIInChI=1S/C14H16Cl2O5/c1-7(20-8(2)17)13(21-9(3)18)10-5-11(15)14(19-4)12(16)6-10/h5-7,13H,1-4H3/t7-,13-/m1/s1/i5+1,6+1,10+1,11+1,12+1,13+1,14+1
InChIKeySAGHLPXNPVBHDR-BDNZCAQXSA-N
MW342.13 g/mol
LogP3.56
Rot. Bonds5

About [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate

[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate (PubChem CID 101137825) has the molecular formula C14H16Cl2O5 and a molecular weight of 342.13 g/mol. Its IUPAC name is [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
PubChem CID101137825
Molecular FormulaC14H16Cl2O5
Molecular Weight342.13 g/mol
Exact Mass341.06
IUPAC Name[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
SMILESCO[13c]1[13c](Cl)[13cH][13c]([13C@H](OC(C)=O)[C@@H](C)OC(C)=O)[13cH][13c]1Cl
InChIInChI=1S/C14H16Cl2O5/c1-7(20-8(2)17)13(21-9(3)18)10-5-11(15)14(19-4)12(16)6-10/h5-7,13H,1-4H3/t7-,13-/m1/s1/i5+1,6+1,10+1,11+1,12+1,13+1,14+1
InChIKeySAGHLPXNPVBHDR-BDNZCAQXSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2S)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
CID 101137826
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol
CID 85213872
5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one
CID 83928629
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane
CID 153401030
3-chloro-2-methoxy-5-propan-2-ylbenzohydrazide
CID 50882310
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanol
CID 84692296
3,5-dichloro-4-methoxy-N-(2-methylpropyl)benzamide
CID 51217200
1-(3-chloro-4-methoxy-5-methylsulfanylphenyl)ethanol
CID 117337308
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3,5-dichloro-4-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 9033034

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate?
The IUPAC name of [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate (CID 101137825) is [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate.
What is the SMILES notation for [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate?
The canonical SMILES for [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate is CO[13c]1[13c](Cl)[13cH][13c]([13C@H](OC(C)=O)[C@@H](C)OC(C)=O)[13cH][13c]1Cl.
What is the InChIKey of [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate?
The InChIKey is SAGHLPXNPVBHDR-BDNZCAQXSA-N. The full InChI is InChI=1S/C14H16Cl2O5/c1-7(20-8(2)17)13(21-9(3)18)10-5-11(15)14(19-4)12(16)6-10/h5-7,13H,1-4H3/t7-,13-/m1/s1/i5+1,6+1,10+1,11+1,12+1,13+1,14+1.
What are the key properties of [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate?
[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate has a molecular weight of 342.13 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate is sourced from PubChem (CID 101137825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).