(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol

C44H62O4 — CID 59911926

IUPAC(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol
SMILESCCCCCC1CCC(c2ccc([C@@H](O)OC[C@@H](O[C@H](O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C44H62O4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2/h7,10-11,14-15,24-31,33-36,42-46H,3-6,8-9,12-13,16-23,32H2,1-2H3/t33?,34?,35?,36?,42-,43+,44+/m1/s1
InChIKeyYDSLAHNQHQWFIR-CWIUIXQUSA-N
MW654.98 g/mol
LogP11.85
Rot. Bonds18

About (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol

(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol (PubChem CID 59911926) has the molecular formula C44H62O4 and a molecular weight of 654.98 g/mol. Its IUPAC name is (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol.

Molecular Properties

Compound Name(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol
PubChem CID59911926
Molecular FormulaC44H62O4
Molecular Weight654.98 g/mol
Exact Mass654.46
IUPAC Name(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol
SMILESCCCCCC1CCC(c2ccc([C@@H](O)OC[C@@H](O[C@H](O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C44H62O4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2/h7,10-11,14-15,24-31,33-36,42-46H,3-6,8-9,12-13,16-23,32H2,1-2H3/t33?,34?,35?,36?,42-,43+,44+/m1/s1
InChIKeyYDSLAHNQHQWFIR-CWIUIXQUSA-N
XLogP11.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol 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

[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
CID 157460105
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol?
The IUPAC name of (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol (CID 59911926) is (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol.
What is the SMILES notation for (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol?
The canonical SMILES for (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol is CCCCCC1CCC(c2ccc([C@@H](O)OC[C@@H](O[C@H](O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol?
The InChIKey is YDSLAHNQHQWFIR-CWIUIXQUSA-N. The full InChI is InChI=1S/C44H62O4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2/h7,10-11,14-15,24-31,33-36,42-46H,3-6,8-9,12-13,16-23,32H2,1-2H3/t33?,34?,35?,36?,42-,43+,44+/m1/s1.
What are the key properties of (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol?
(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol has a molecular weight of 654.98 g/mol, XLogP of 11.85, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol is sourced from PubChem (CID 59911926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).