(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one

C19H29NO4 — CID 90265293

IUPAC(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
SMILESCC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(2)12-22-17-11-7-10-16(20)19(21)23-14(3)18(17)24-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,20H2,1-3H3/t14-,16-,17-,18-/m0/s1
InChIKeyINNXYYSYSTXZOB-DKIMLUQUSA-N
MW335.44 g/mol
LogP2.92
Rot. Bonds5

About (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one

(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one (PubChem CID 90265293) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
PubChem CID90265293
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
SMILESCC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(2)12-22-17-11-7-10-16(20)19(21)23-14(3)18(17)24-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,20H2,1-3H3/t14-,16-,17-,18-/m0/s1
InChIKeyINNXYYSYSTXZOB-DKIMLUQUSA-N
XLogP2.92
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one (CID 90265293) is (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one is CC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one?
The InChIKey is INNXYYSYSTXZOB-DKIMLUQUSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13(2)12-22-17-11-7-10-16(20)19(21)23-14(3)18(17)24-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,20H2,1-3H3/t14-,16-,17-,18-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one?
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one has a molecular weight of 335.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one is sourced from PubChem (CID 90265293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).