(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

C21H29NO4 — CID 92640686

IUPAC(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3/t18-,19-,20-,21-/m1/s1
InChIKeyNBLIITIVEKGZFS-XRXFAXGQSA-N
MW359.47 g/mol
LogP2.75
Rot. Bonds6

About (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 92640686) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID92640686
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3/t18-,19-,20-,21-/m1/s1
InChIKeyNBLIITIVEKGZFS-XRXFAXGQSA-N
XLogP2.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 2868444
(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124711480
dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11871088
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
dipropan-2-yl (1S,2S,3S,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124718493
dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1125640
(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 99736150
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
CID 124720213
bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124720699
bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3823692

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one (CID 92640686) is (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one is CCN(CC)c1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is NBLIITIVEKGZFS-XRXFAXGQSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 359.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 92640686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).