(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one

C25H35NO2 — CID 134904553

IUPAC(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one
SMILESCC(C)[C@@H](C(=O)[C@@H](C)[C@@H](O)C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO2/c1-18(2)23(25(28)20(5)24(27)19(3)4)26(16-21-12-8-6-9-13-21)17-22-14-10-7-11-15-22/h6-15,18-20,23-24,27H,16-17H2,1-5H3/t20-,23-,24-/m0/s1
InChIKeyJKNKXEWYYFCDGY-OYDLWJJNSA-N
MW381.56 g/mol
LogP4.94
Rot. Bonds10

About (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one

(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one (PubChem CID 134904553) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one.

Molecular Properties

Compound Name(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one
PubChem CID134904553
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one
SMILESCC(C)[C@@H](C(=O)[C@@H](C)[C@@H](O)C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO2/c1-18(2)23(25(28)20(5)24(27)19(3)4)26(16-21-12-8-6-9-13-21)17-22-14-10-7-11-15-22/h6-15,18-20,23-24,27H,16-17H2,1-5H3/t20-,23-,24-/m0/s1
InChIKeyJKNKXEWYYFCDGY-OYDLWJJNSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one with MolForge

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Related Compounds

N-(diphenyl)methyl-3(S)-[1'(R)-hydroxoethyl]-4(S)-[2",2"-dimethyl-1"-oxopropyl]-2-azetidinone
CID 11382972
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
5,5-Bis(4-fluorophenyl)-3-(hydroxymethyl)-5-piperidin-1-ylpentan-2-one
CID 67739822
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(2S,3R)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478889
(2S,3S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478892
(2S,5S)-2-(dibenzylamino)-11,11-difluoro-5-hydroxyoctadecan-3-one
CID 89480290
(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one
CID 89483944
(2S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 117642488
(2S,5R)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one
CID 10892663
(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 11176699
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11233077

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one?
The IUPAC name of (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one (CID 134904553) is (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one.
What is the SMILES notation for (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one?
The canonical SMILES for (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one is CC(C)[C@@H](C(=O)[C@@H](C)[C@@H](O)C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one?
The InChIKey is JKNKXEWYYFCDGY-OYDLWJJNSA-N. The full InChI is InChI=1S/C25H35NO2/c1-18(2)23(25(28)20(5)24(27)19(3)4)26(16-21-12-8-6-9-13-21)17-22-14-10-7-11-15-22/h6-15,18-20,23-24,27H,16-17H2,1-5H3/t20-,23-,24-/m0/s1.
What are the key properties of (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one?
(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one has a molecular weight of 381.56 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one is sourced from PubChem (CID 134904553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).