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

C22H29NO3 — CID 10043779

IUPAC1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CCc2ccccc2)CC1
InChIInChI=1S/C22H29NO3/c1-17(21(25)19-7-9-20(24)10-8-19)23-15-13-22(26,14-16-23)12-11-18-5-3-2-4-6-18/h2-10,17,21,24-26H,11-16H2,1H3/t17-,21+/m0/s1
InChIKeyJBDGVYISKMAKJX-LAUBAEHRSA-N
MW355.48 g/mol
LogP3.27
Rot. Bonds6

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

1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol (PubChem CID 10043779) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol
PubChem CID10043779
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CCc2ccccc2)CC1
InChIInChI=1S/C22H29NO3/c1-17(21(25)19-7-9-20(24)10-8-19)23-15-13-22(26,14-16-23)12-11-18-5-3-2-4-6-18/h2-10,17,21,24-26H,11-16H2,1H3/t17-,21+/m0/s1
InChIKeyJBDGVYISKMAKJX-LAUBAEHRSA-N
XLogP3.27
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(2-phenylethyl)piperidin-4-ol?
The IUPAC name of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol (CID 10043779) is 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol.
What is the SMILES notation for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol?
The canonical SMILES for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol is C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CCc2ccccc2)CC1.
What is the InChIKey of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol?
The InChIKey is JBDGVYISKMAKJX-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(21(25)19-7-9-20(24)10-8-19)23-15-13-22(26,14-16-23)12-11-18-5-3-2-4-6-18/h2-10,17,21,24-26H,11-16H2,1H3/t17-,21+/m0/s1.
What are the key properties of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol?
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenylethyl)piperidin-4-ol has a molecular weight of 355.48 g/mol, XLogP of 3.27, 6 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-(2-phenylethyl)piperidin-4-ol is sourced from PubChem (CID 10043779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).