2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide

C23H35NO3 — CID 101014584

IUPAC2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@]1(O)CCC[C@@H](/C=C/[C@@H](O)CCCCc2ccccc2)C1
InChIInChI=1S/C23H35NO3/c1-24(2)22(26)18-23(27)16-8-12-20(17-23)14-15-21(25)13-7-6-11-19-9-4-3-5-10-19/h3-5,9-10,14-15,20-21,25,27H,6-8,11-13,16-18H2,1-2H3/b15-14+/t20-,21-,23+/m0/s1
InChIKeyLQQOFRLZJKZLCO-KDNBHAJISA-N
MW373.54 g/mol
LogP3.72
Rot. Bonds9

About 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide

2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide (PubChem CID 101014584) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
PubChem CID101014584
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@]1(O)CCC[C@@H](/C=C/[C@@H](O)CCCCc2ccccc2)C1
InChIInChI=1S/C23H35NO3/c1-24(2)22(26)18-23(27)16-8-12-20(17-23)14-15-21(25)13-7-6-11-19-9-4-3-5-10-19/h3-5,9-10,14-15,20-21,25,27H,6-8,11-13,16-18H2,1-2H3/b15-14+/t20-,21-,23+/m0/s1
InChIKeyLQQOFRLZJKZLCO-KDNBHAJISA-N
XLogP3.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
CID 10090758
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074432
sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
CID 101014570
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 101014594
2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014583
2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
CID 172675778
2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid
CID 56974899
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
CID 91931210
2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate
CID 22074454
4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57003370
4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57176099
2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid
CID 101014588

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide (CID 101014584) is 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@]1(O)CCC[C@@H](/C=C/[C@@H](O)CCCCc2ccccc2)C1.
What is the InChIKey of 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
The InChIKey is LQQOFRLZJKZLCO-KDNBHAJISA-N. The full InChI is InChI=1S/C23H35NO3/c1-24(2)22(26)18-23(27)16-8-12-20(17-23)14-15-21(25)13-7-6-11-19-9-4-3-5-10-19/h3-5,9-10,14-15,20-21,25,27H,6-8,11-13,16-18H2,1-2H3/b15-14+/t20-,21-,23+/m0/s1.
What are the key properties of 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide has a molecular weight of 373.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide is sourced from PubChem (CID 101014584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).