(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one

C19H21NO3 — CID 6581730

IUPAC(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)N[C@@H]1c1ccccc1O
InChIInChI=1S/C19H21NO3/c1-11-17(13-7-3-5-9-15(13)21)20-18(12(2)19(11)23)14-8-4-6-10-16(14)22/h3-12,17-18,20-22H,1-2H3/t11-,12-,17-,18+/m0/s1
InChIKeyKRXSFOJTJIEHNA-GNTOHDJUSA-N
MW311.38 g/mol
LogP3.32
Rot. Bonds2

About (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one

(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one (PubChem CID 6581730) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
PubChem CID6581730
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)N[C@@H]1c1ccccc1O
InChIInChI=1S/C19H21NO3/c1-11-17(13-7-3-5-9-15(13)21)20-18(12(2)19(11)23)14-8-4-6-10-16(14)22/h3-12,17-18,20-22H,1-2H3/t11-,12-,17-,18+/m0/s1
InChIKeyKRXSFOJTJIEHNA-GNTOHDJUSA-N
XLogP3.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
The IUPAC name of (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one (CID 6581730) is (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one.
What is the SMILES notation for (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
The canonical SMILES for (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one is C[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)N[C@@H]1c1ccccc1O.
What is the InChIKey of (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
The InChIKey is KRXSFOJTJIEHNA-GNTOHDJUSA-N. The full InChI is InChI=1S/C19H21NO3/c1-11-17(13-7-3-5-9-15(13)21)20-18(12(2)19(11)23)14-8-4-6-10-16(14)22/h3-12,17-18,20-22H,1-2H3/t11-,12-,17-,18+/m0/s1.
What are the key properties of (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one has a molecular weight of 311.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one is sourced from PubChem (CID 6581730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).