(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one

C22H27NO2 — CID 118501786

IUPAC(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H27NO2/c1-16-21(18-11-6-3-7-12-18)19(15-17-9-4-2-5-10-17)13-8-14-20(23)22(24)25-16/h2-7,9-12,16,19-21H,8,13-15,23H2,1H3/t16-,19+,20-,21+/m0/s1
InChIKeyHBNUZSBVTAWALL-NASSWSRMSA-N
MW337.46 g/mol
LogP4.07
Rot. Bonds3

About (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one

(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one (PubChem CID 118501786) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one.

Molecular Properties

Compound Name(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
PubChem CID118501786
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H27NO2/c1-16-21(18-11-6-3-7-12-18)19(15-17-9-4-2-5-10-17)13-8-14-20(23)22(24)25-16/h2-7,9-12,16,19-21H,8,13-15,23H2,1H3/t16-,19+,20-,21+/m0/s1
InChIKeyHBNUZSBVTAWALL-NASSWSRMSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one?
The IUPAC name of (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one (CID 118501786) is (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one.
What is the SMILES notation for (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one?
The canonical SMILES for (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)CCC[C@H](Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one?
The InChIKey is HBNUZSBVTAWALL-NASSWSRMSA-N. The full InChI is InChI=1S/C22H27NO2/c1-16-21(18-11-6-3-7-12-18)19(15-17-9-4-2-5-10-17)13-8-14-20(23)22(24)25-16/h2-7,9-12,16,19-21H,8,13-15,23H2,1H3/t16-,19+,20-,21+/m0/s1.
What are the key properties of (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one?
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one has a molecular weight of 337.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one is sourced from PubChem (CID 118501786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).