(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one

C19H33NO4 — CID 123553602

IUPAC(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OC2CCCC2)[C@H]1OC1CCCC1
InChIInChI=1S/C19H33NO4/c1-13-18(24-15-9-4-5-10-15)17(23-14-7-2-3-8-14)12-6-11-16(20)19(21)22-13/h13-18H,2-12,20H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyNOBZHXXOTIWECU-MGHWNKPDSA-N
MW339.48 g/mol
LogP3.08
Rot. Bonds4

About (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one

(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one (PubChem CID 123553602) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
PubChem CID123553602
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OC2CCCC2)[C@H]1OC1CCCC1
InChIInChI=1S/C19H33NO4/c1-13-18(24-15-9-4-5-10-15)17(23-14-7-2-3-8-14)12-6-11-16(20)19(21)22-13/h13-18H,2-12,20H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyNOBZHXXOTIWECU-MGHWNKPDSA-N
XLogP3.08
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,8S)-8-amino-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 130205012
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
CID 162304615
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
CID 90259253
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698
(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
CID 129304934
(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
CID 118199400
[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123704153

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one (CID 123553602) is (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OC2CCCC2)[C@H]1OC1CCCC1.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one?
The InChIKey is NOBZHXXOTIWECU-MGHWNKPDSA-N. The full InChI is InChI=1S/C19H33NO4/c1-13-18(24-15-9-4-5-10-15)17(23-14-7-2-3-8-14)12-6-11-16(20)19(21)22-13/h13-18H,2-12,20H2,1H3/t13-,16-,17-,18-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one?
(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one has a molecular weight of 339.48 g/mol, XLogP of 3.08, 4 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-7,8-dicyclopentyloxy-9-methyloxonan-2-one is sourced from PubChem (CID 123553602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).