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

C24H37NO3 — CID 10738975

IUPAC2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/C(C)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C24H37NO3/c1-23(27,15-8-7-12-20-10-5-4-6-11-20)17-14-21-13-9-16-24(28,18-21)19-22(26)25(2)3/h4-6,10-11,14,17,21,27-28H,7-9,12-13,15-16,18-19H2,1-3H3/b17-14+/t21-,23?,24+/m1/s1
InChIKeyDYNDZRFWNRTMKY-DQZNHLMFSA-N
MW387.56 g/mol
LogP4.11
Rot. Bonds9

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

2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide (PubChem CID 10738975) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
PubChem CID10738975
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/C(C)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C24H37NO3/c1-23(27,15-8-7-12-20-10-5-4-6-11-20)17-14-21-13-9-16-24(28,18-21)19-22(26)25(2)3/h4-6,10-11,14,17,21,27-28H,7-9,12-13,15-16,18-19H2,1-3H3/b17-14+/t21-,23?,24+/m1/s1
InChIKeyDYNDZRFWNRTMKY-DQZNHLMFSA-N
XLogP4.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide (CID 10738975) is 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/C(C)(O)CCCCc2ccccc2)C1.
What is the InChIKey of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
The InChIKey is DYNDZRFWNRTMKY-DQZNHLMFSA-N. The full InChI is InChI=1S/C24H37NO3/c1-23(27,15-8-7-12-20-10-5-4-6-11-20)17-14-21-13-9-16-24(28,18-21)19-22(26)25(2)3/h4-6,10-11,14,17,21,27-28H,7-9,12-13,15-16,18-19H2,1-3H3/b17-14+/t21-,23?,24+/m1/s1.
What are the key properties of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide?
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide has a molecular weight of 387.56 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-3-methyl-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide is sourced from PubChem (CID 10738975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).