1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol

C24H33NO3 — CID 10091391

IUPAC1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CCCCc2ccccc2)CC1
InChIInChI=1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/t19-,23+/m0/s1
InChIKeySTUATRUKRPVHDN-WMZHIEFXSA-N
MW383.53 g/mol
LogP4.05
Rot. Bonds8

About 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol

1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol (PubChem CID 10091391) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol
PubChem CID10091391
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CCCCc2ccccc2)CC1
InChIInChI=1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/t19-,23+/m0/s1
InChIKeySTUATRUKRPVHDN-WMZHIEFXSA-N
XLogP4.05
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol?
The IUPAC name of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol (CID 10091391) is 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol.
What is the SMILES notation for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol?
The canonical SMILES for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol is C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CCCCc2ccccc2)CC1.
What is the InChIKey of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol?
The InChIKey is STUATRUKRPVHDN-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/t19-,23+/m0/s1.
What are the key properties of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol?
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol has a molecular weight of 383.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-phenylbutyl)piperidin-4-ol is sourced from PubChem (CID 10091391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).