1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride

C25H42ClNO3 — CID 70413207

IUPAC1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)CCCC)c(O)c1.Cl
InChIInChI=1S/C25H41NO3.ClH/c1-5-7-9-10-15-25(3,4)19-12-13-21(23(28)17-19)22-18-20(27)14-16-26(22)24(29)11-8-6-2;/h12-13,17,20,22,27-28H,5-11,14-16,18H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyUHWVEIXHLVXJSO-IKGOIYPNSA-N
MW440.07 g/mol
LogP6.28
Rot. Bonds10

About 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride

1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride (PubChem CID 70413207) has the molecular formula C25H42ClNO3 and a molecular weight of 440.07 g/mol. Its IUPAC name is 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride
PubChem CID70413207
Molecular FormulaC25H42ClNO3
Molecular Weight440.07 g/mol
Exact Mass439.29
IUPAC Name1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)CCCC)c(O)c1.Cl
InChIInChI=1S/C25H41NO3.ClH/c1-5-7-9-10-15-25(3,4)19-12-13-21(23(28)17-19)22-18-20(27)14-16-26(22)24(29)11-8-6-2;/h12-13,17,20,22,27-28H,5-11,14-16,18H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyUHWVEIXHLVXJSO-IKGOIYPNSA-N
XLogP6.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.07
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate
CID 54199905
(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol
CID 86740205
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
CID 13105184
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
CID 13105178
2-(3-hydroxycyclohexyl)-5-(2-methylhexan-2-yl)phenol
CID 12788248
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
2-[(1S,2R,5R)-5-hydroxy-2-prop-2-enylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788284

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride (CID 70413207) is 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride is CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)CCCC)c(O)c1.Cl.
What is the InChIKey of 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is UHWVEIXHLVXJSO-IKGOIYPNSA-N. The full InChI is InChI=1S/C25H41NO3.ClH/c1-5-7-9-10-15-25(3,4)19-12-13-21(23(28)17-19)22-18-20(27)14-16-26(22)24(29)11-8-6-2;/h12-13,17,20,22,27-28H,5-11,14-16,18H2,1-4H3;1H/t20-,22+;/m0./s1.
What are the key properties of 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride?
1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 440.07 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 70413207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).