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

C26H37NO2 — CID 14934532

IUPAC(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
SMILESCC(C)[C@@H](C(=O)[C@H](C)[C@H](O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2/c1-19(2)23(24(28)20(3)25(29)26(4,5)6)27(17-21-13-9-7-10-14-21)18-22-15-11-8-12-16-22/h7-16,19-20,23,25,29H,17-18H2,1-6H3/t20-,23-,25-/m0/s1
InChIKeyHUDLKKJLQITWAA-OPHFCASCSA-N
MW395.59 g/mol
LogP5.33
Rot. Bonds9

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

(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one (PubChem CID 14934532) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one.

Molecular Properties

Compound Name(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
PubChem CID14934532
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
SMILESCC(C)[C@@H](C(=O)[C@H](C)[C@H](O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2/c1-19(2)23(24(28)20(3)25(29)26(4,5)6)27(17-21-13-9-7-10-14-21)18-22-15-11-8-12-16-22/h7-16,19-20,23,25,29H,17-18H2,1-6H3/t20-,23-,25-/m0/s1
InChIKeyHUDLKKJLQITWAA-OPHFCASCSA-N
XLogP5.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-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
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(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,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
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11244695
(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
CID 11348713
(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
CID 11394016
(1R,2S,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 11486021
(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6,6-trimethylheptan-3-one
CID 11760351

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one?
The IUPAC name of (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one (CID 14934532) is (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one.
What is the SMILES notation for (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one?
The canonical SMILES for (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one is CC(C)[C@@H](C(=O)[C@H](C)[C@H](O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one?
The InChIKey is HUDLKKJLQITWAA-OPHFCASCSA-N. The full InChI is InChI=1S/C26H37NO2/c1-19(2)23(24(28)20(3)25(29)26(4,5)6)27(17-21-13-9-7-10-14-21)18-22-15-11-8-12-16-22/h7-16,19-20,23,25,29H,17-18H2,1-6H3/t20-,23-,25-/m0/s1.
What are the key properties of (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one?
(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one has a molecular weight of 395.59 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one is sourced from PubChem (CID 14934532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).