[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate

C22H24O3 — CID 10854364

IUPAC[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](C)C=C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H24O3/c1-16-13-14-20(24-15-18-9-5-3-6-10-18)17(2)21(16)25-22(23)19-11-7-4-8-12-19/h3-14,16-17,20-21H,15H2,1-2H3/t16-,17+,20+,21-/m0/s1
InChIKeyJRCGZQNKMSAZTJ-NLEAXPPASA-N
MW336.43 g/mol
LogP4.64
Rot. Bonds5

About [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate

[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate (PubChem CID 10854364) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate
PubChem CID10854364
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](C)C=C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H24O3/c1-16-13-14-20(24-15-18-9-5-3-6-10-18)17(2)21(16)25-22(23)19-11-7-4-8-12-19/h3-14,16-17,20-21H,15H2,1-2H3/t16-,17+,20+,21-/m0/s1
InChIKeyJRCGZQNKMSAZTJ-NLEAXPPASA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate 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

[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3R,4R)-2-methyl-3-phenylmethoxy-3,4-dihydro-2H-pyran-4-yl] benzoate
CID 10758317
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate (CID 10854364) is [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate is C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](C)C=C[C@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate?
The InChIKey is JRCGZQNKMSAZTJ-NLEAXPPASA-N. The full InChI is InChI=1S/C22H24O3/c1-16-13-14-20(24-15-18-9-5-3-6-10-18)17(2)21(16)25-22(23)19-11-7-4-8-12-19/h3-14,16-17,20-21H,15H2,1-2H3/t16-,17+,20+,21-/m0/s1.
What are the key properties of [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate?
[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate has a molecular weight of 336.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 10854364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).