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

C25H35NO2 — CID 14945382

IUPAC(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one
SMILESCC(C)[C@@H](C(=O)C[C@@H](O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO2/c1-19(2)24(22(27)16-23(28)25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,23-24,28H,16-18H2,1-5H3/t23-,24+/m1/s1
InChIKeyHKMQAIMYEGGSDS-RPWUZVMVSA-N
MW381.56 g/mol
LogP5.08
Rot. Bonds9

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

(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one (PubChem CID 14945382) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one.

Molecular Properties

Compound Name(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one
PubChem CID14945382
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one
SMILESCC(C)[C@@H](C(=O)C[C@@H](O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO2/c1-19(2)24(22(27)16-23(28)25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,23-24,28H,16-18H2,1-5H3/t23-,24+/m1/s1
InChIKeyHKMQAIMYEGGSDS-RPWUZVMVSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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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,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one?
The IUPAC name of (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one (CID 14945382) is (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one.
What is the SMILES notation for (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one?
The canonical SMILES for (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one is CC(C)[C@@H](C(=O)C[C@@H](O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one?
The InChIKey is HKMQAIMYEGGSDS-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H35NO2/c1-19(2)24(22(27)16-23(28)25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,23-24,28H,16-18H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one?
(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one has a molecular weight of 381.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one is sourced from PubChem (CID 14945382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).