(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one

C18H27NO2 — CID 118501787

IUPAC(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
SMILESCCC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-8-14-11-7-12-16(19)18(20)21-13(2)17(14)15-9-5-4-6-10-15/h4-6,9-10,13-14,16-17H,3,7-8,11-12,19H2,1-2H3/t13-,14-,16-,17-/m0/s1
InChIKeyHYOUORPYIDMBAS-OTRWWLKZSA-N
MW289.42 g/mol
LogP3.63
Rot. Bonds3

About (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one

(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one (PubChem CID 118501787) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
PubChem CID118501787
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
SMILESCCC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-8-14-11-7-12-16(19)18(20)21-13(2)17(14)15-9-5-4-6-10-15/h4-6,9-10,13-14,16-17H,3,7-8,11-12,19H2,1-2H3/t13-,14-,16-,17-/m0/s1
InChIKeyHYOUORPYIDMBAS-OTRWWLKZSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one (CID 118501787) is (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one is CCC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one?
The InChIKey is HYOUORPYIDMBAS-OTRWWLKZSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-8-14-11-7-12-16(19)18(20)21-13(2)17(14)15-9-5-4-6-10-15/h4-6,9-10,13-14,16-17H,3,7-8,11-12,19H2,1-2H3/t13-,14-,16-,17-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one?
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one is sourced from PubChem (CID 118501787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).