1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol

C26H29NO4 — CID 142651220

IUPAC1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
SMILESC[C@](c1ccc(O)cc1)([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C26H29NO4/c1-25(20-9-13-23(29)14-10-20,24(30)19-7-11-22(28)12-8-19)27-17-15-26(31,16-18-27)21-5-3-2-4-6-21/h2-14,24,28-31H,15-18H2,1H3/t24-,25-/m0/s1
InChIKeyCIGLRKSTBTZUSU-DQEYMECFSA-N
MW419.52 g/mol
LogP4.03
Rot. Bonds5

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

1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol (PubChem CID 142651220) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
PubChem CID142651220
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
SMILESC[C@](c1ccc(O)cc1)([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C26H29NO4/c1-25(20-9-13-23(29)14-10-20,24(30)19-7-11-22(28)12-8-19)27-17-15-26(31,16-18-27)21-5-3-2-4-6-21/h2-14,24,28-31H,15-18H2,1H3/t24-,25-/m0/s1
InChIKeyCIGLRKSTBTZUSU-DQEYMECFSA-N
XLogP4.03
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol (CID 142651220) is 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol is C[C@](c1ccc(O)cc1)([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol?
The InChIKey is CIGLRKSTBTZUSU-DQEYMECFSA-N. The full InChI is InChI=1S/C26H29NO4/c1-25(20-9-13-23(29)14-10-20,24(30)19-7-11-22(28)12-8-19)27-17-15-26(31,16-18-27)21-5-3-2-4-6-21/h2-14,24,28-31H,15-18H2,1H3/t24-,25-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol?
1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol has a molecular weight of 419.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 142651220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).