(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one

C20H37NO3 — CID 129304934

IUPAC(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
SMILESCN[C@H]1CCC[C@H](CCC(C)C)[C@@H](OC2CCCC2)[C@H](C)OC1=O
InChIInChI=1S/C20H37NO3/c1-14(2)12-13-16-8-7-11-18(21-4)20(22)23-15(3)19(16)24-17-9-5-6-10-17/h14-19,21H,5-13H2,1-4H3/t15-,16+,18-,19-/m0/s1
InChIKeyHOPMPGSXGGQJEW-NBMJBFSESA-N
MW339.52 g/mol
LogP4.07
Rot. Bonds6

About (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one

(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one (PubChem CID 129304934) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one.

Molecular Properties

Compound Name(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
PubChem CID129304934
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
SMILESCN[C@H]1CCC[C@H](CCC(C)C)[C@@H](OC2CCCC2)[C@H](C)OC1=O
InChIInChI=1S/C20H37NO3/c1-14(2)12-13-16-8-7-11-18(21-4)20(22)23-15(3)19(16)24-17-9-5-6-10-17/h14-19,21H,5-13H2,1-4H3/t15-,16+,18-,19-/m0/s1
InChIKeyHOPMPGSXGGQJEW-NBMJBFSESA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123238923
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123604198
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
CID 123743553
(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
CID 123553602
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one
CID 90270536
(3S)-9-methyl-3-(methylamino)-7-propyloxonan-2-one
CID 144957279
(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
CID 118199330
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778
(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one
CID 144822158
(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
CID 162304615
[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 90270748

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one?
The IUPAC name of (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one (CID 129304934) is (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one.
What is the SMILES notation for (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one?
The canonical SMILES for (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one is CN[C@H]1CCC[C@H](CCC(C)C)[C@@H](OC2CCCC2)[C@H](C)OC1=O.
What is the InChIKey of (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one?
The InChIKey is HOPMPGSXGGQJEW-NBMJBFSESA-N. The full InChI is InChI=1S/C20H37NO3/c1-14(2)12-13-16-8-7-11-18(21-4)20(22)23-15(3)19(16)24-17-9-5-6-10-17/h14-19,21H,5-13H2,1-4H3/t15-,16+,18-,19-/m0/s1.
What are the key properties of (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one?
(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one has a molecular weight of 339.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one is sourced from PubChem (CID 129304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).