(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one

C22H35NO2 — CID 118501788

IUPAC(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
SMILESCC(C)C[C@@H]1[C@@H](CCCc2ccccc2)CCC[C@H](N)C(=O)O[C@H]1C
InChIInChI=1S/C22H35NO2/c1-16(2)15-20-17(3)25-22(24)21(23)14-8-13-19(20)12-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-21H,7-8,11-15,23H2,1-3H3/t17-,19-,20-,21-/m0/s1
InChIKeyWWWAMPILQCYHFQ-VMXMFDLUSA-N
MW345.53 g/mol
LogP4.73
Rot. Bonds6

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

(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one (PubChem CID 118501788) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
PubChem CID118501788
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
SMILESCC(C)C[C@@H]1[C@@H](CCCc2ccccc2)CCC[C@H](N)C(=O)O[C@H]1C
InChIInChI=1S/C22H35NO2/c1-16(2)15-20-17(3)25-22(24)21(23)14-8-13-19(20)12-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-21H,7-8,11-15,23H2,1-3H3/t17-,19-,20-,21-/m0/s1
InChIKeyWWWAMPILQCYHFQ-VMXMFDLUSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one?
The IUPAC name of (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one (CID 118501788) is (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one.
What is the SMILES notation for (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one?
The canonical SMILES for (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one is CC(C)C[C@@H]1[C@@H](CCCc2ccccc2)CCC[C@H](N)C(=O)O[C@H]1C.
What is the InChIKey of (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one?
The InChIKey is WWWAMPILQCYHFQ-VMXMFDLUSA-N. The full InChI is InChI=1S/C22H35NO2/c1-16(2)15-20-17(3)25-22(24)21(23)14-8-13-19(20)12-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-21H,7-8,11-15,23H2,1-3H3/t17-,19-,20-,21-/m0/s1.
What are the key properties of (3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one?
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)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,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one is sourced from PubChem (CID 118501788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).