[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate

C33H36O3 — CID 57021380

IUPAC[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1cccc(OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C33H36O3/c1-2-3-4-20-33(34)36-32-19-10-9-18-30(32)26-14-11-15-27(22-26)35-23-31-28-16-7-5-12-24(28)21-25-13-6-8-17-29(25)31/h5-8,11-17,21-22,30,32H,2-4,9-10,18-20,23H2,1H3/t30-,32+/m1/s1
InChIKeyNJOPOBDCUTVRJW-BHYZAODMSA-N
MW480.65 g/mol
LogP8.72
Rot. Bonds9

About [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate

[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate (PubChem CID 57021380) has the molecular formula C33H36O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
PubChem CID57021380
Molecular FormulaC33H36O3
Molecular Weight480.65 g/mol
Exact Mass480.27
IUPAC Name[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1cccc(OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C33H36O3/c1-2-3-4-20-33(34)36-32-19-10-9-18-30(32)26-14-11-15-27(22-26)35-23-31-28-16-7-5-12-24(28)21-25-13-6-8-17-29(25)31/h5-8,11-17,21-22,30,32H,2-4,9-10,18-20,23H2,1H3/t30-,32+/m1/s1
InChIKeyNJOPOBDCUTVRJW-BHYZAODMSA-N
XLogP8.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
CID 57005677
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
CID 21288508

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate?
The IUPAC name of [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate (CID 57021380) is [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate.
What is the SMILES notation for [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate?
The canonical SMILES for [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate is CCCCCC(=O)O[C@H]1CCCC[C@@H]1c1cccc(OCc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate?
The InChIKey is NJOPOBDCUTVRJW-BHYZAODMSA-N. The full InChI is InChI=1S/C33H36O3/c1-2-3-4-20-33(34)36-32-19-10-9-18-30(32)26-14-11-15-27(22-26)35-23-31-28-16-7-5-12-24(28)21-25-13-6-8-17-29(25)31/h5-8,11-17,21-22,30,32H,2-4,9-10,18-20,23H2,1H3/t30-,32+/m1/s1.
What are the key properties of [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate?
[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate has a molecular weight of 480.65 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate is sourced from PubChem (CID 57021380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).