(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one

C22H35NO2 — CID 118501778

IUPAC(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
SMILESCC(C)CC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H35NO2/c1-16(2)12-14-19-10-7-11-21(23)22(24)25-17(3)20(19)15-13-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-21H,7,10-15,23H2,1-3H3/t17-,19+,20-,21-/m0/s1
InChIKeyPQFBLDUYTFPOSL-NRDMVMEKSA-N
MW345.53 g/mol
LogP4.73
Rot. Bonds6

About (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one

(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one (PubChem CID 118501778) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
PubChem CID118501778
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
SMILESCC(C)CC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H35NO2/c1-16(2)12-14-19-10-7-11-21(23)22(24)25-17(3)20(19)15-13-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-21H,7,10-15,23H2,1-3H3/t17-,19+,20-,21-/m0/s1
InChIKeyPQFBLDUYTFPOSL-NRDMVMEKSA-N
XLogP4.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one with MolForge

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Related Compounds

(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653491
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
CID 118501788
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one?
The IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one (CID 118501778) is (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one is CC(C)CC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1CCc1ccccc1.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one?
The InChIKey is PQFBLDUYTFPOSL-NRDMVMEKSA-N. The full InChI is InChI=1S/C22H35NO2/c1-16(2)12-14-19-10-7-11-21(23)22(24)25-17(3)20(19)15-13-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-21H,7,10-15,23H2,1-3H3/t17-,19+,20-,21-/m0/s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one?
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one has a molecular weight of 345.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one is sourced from PubChem (CID 118501778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).