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

C16H23NO3 — CID 130205013

IUPAC(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCCC[C@H]1OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-12-15(19-11-13-7-3-2-4-8-13)10-6-5-9-14(17)16(18)20-12/h2-4,7-8,12,14-15H,5-6,9-11,17H2,1H3/t12-,14-,15+/m0/s1
InChIKeyKYURTYPPQFBVNI-AEGPPILISA-N
MW277.36 g/mol
LogP2.40
Rot. Bonds3

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

(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one (PubChem CID 130205013) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one.

Molecular Properties

Compound Name(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
PubChem CID130205013
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCCC[C@H]1OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-12-15(19-11-13-7-3-2-4-8-13)10-6-5-9-14(17)16(18)20-12/h2-4,7-8,12,14-15H,5-6,9-11,17H2,1H3/t12-,14-,15+/m0/s1
InChIKeyKYURTYPPQFBVNI-AEGPPILISA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
trans-(1R,2R)-2-phenylmethoxycyclopentan-1-amine;hydrobromide
CID 18681682
(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
(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
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one?
The IUPAC name of (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one (CID 130205013) is (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one.
What is the SMILES notation for (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one?
The canonical SMILES for (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)CCCC[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one?
The InChIKey is KYURTYPPQFBVNI-AEGPPILISA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-15(19-11-13-7-3-2-4-8-13)10-6-5-9-14(17)16(18)20-12/h2-4,7-8,12,14-15H,5-6,9-11,17H2,1H3/t12-,14-,15+/m0/s1.
What are the key properties of (3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one?
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one has a molecular weight of 277.36 g/mol, XLogP of 2.40, 3 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-phenylmethoxyoxonan-2-one is sourced from PubChem (CID 130205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).