(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one

C15H21NO3 — CID 130205019

IUPAC(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCCC[C@H]1Oc1ccccc1
InChIInChI=1S/C15H21NO3/c1-11-14(19-12-7-3-2-4-8-12)10-6-5-9-13(16)15(17)18-11/h2-4,7-8,11,13-14H,5-6,9-10,16H2,1H3/t11-,13-,14+/m0/s1
InChIKeyXCPXZCBUZYUIKG-FPMFFAJLSA-N
MW263.34 g/mol
LogP2.27
Rot. Bonds2

About (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one

(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one (PubChem CID 130205019) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one.

Molecular Properties

Compound Name(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
PubChem CID130205019
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCCC[C@H]1Oc1ccccc1
InChIInChI=1S/C15H21NO3/c1-11-14(19-12-7-3-2-4-8-12)10-6-5-9-13(16)15(17)18-11/h2-4,7-8,11,13-14H,5-6,9-10,16H2,1H3/t11-,13-,14+/m0/s1
InChIKeyXCPXZCBUZYUIKG-FPMFFAJLSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698
[(2S,3R,8S)-8-amino-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 130205012
(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-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
CID 140646068
(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
CID 123553602
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
CID 118199400
[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
CID 140646081
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one?
The IUPAC name of (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one (CID 130205019) is (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one.
What is the SMILES notation for (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one?
The canonical SMILES for (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)CCCC[C@H]1Oc1ccccc1.
What is the InChIKey of (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one?
The InChIKey is XCPXZCBUZYUIKG-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-14(19-12-7-3-2-4-8-12)10-6-5-9-13(16)15(17)18-11/h2-4,7-8,11,13-14H,5-6,9-10,16H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one?
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one is sourced from PubChem (CID 130205019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).