[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium

C21H30NO5+ — CID 140646068

IUPAC[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
SMILESC[C@@H]1OC(=O)[C@@H]([NH3+])CCC[C@H](Oc2ccccc2)[C@H]1OC(=O)C1CCCC1
InChIInChI=1S/C21H29NO5/c1-14-19(27-20(23)15-8-5-6-9-15)18(26-16-10-3-2-4-11-16)13-7-12-17(22)21(24)25-14/h2-4,10-11,14-15,17-19H,5-9,12-13,22H2,1H3/p+1/t14-,17-,18-,19-/m0/s1
InChIKeyZHGHJAZHKLUVBH-QZHFEQFPSA-O
MW376.47 g/mol
LogP2.26
Rot. Bonds4

About [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium

[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium (PubChem CID 140646068) has the molecular formula C21H30NO5+ and a molecular weight of 376.47 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
PubChem CID140646068
Molecular FormulaC21H30NO5+
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC Name[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
SMILESC[C@@H]1OC(=O)[C@@H]([NH3+])CCC[C@H](Oc2ccccc2)[C@H]1OC(=O)C1CCCC1
InChIInChI=1S/C21H29NO5/c1-14-19(27-20(23)15-8-5-6-9-15)18(26-16-10-3-2-4-11-16)13-7-12-17(22)21(24)25-14/h2-4,10-11,14-15,17-19H,5-9,12-13,22H2,1H3/p+1/t14-,17-,18-,19-/m0/s1
InChIKeyZHGHJAZHKLUVBH-QZHFEQFPSA-O
XLogP2.26
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium with MolForge

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Related Compounds

[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
CID 140646081
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
CID 162265349
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
[(2S,3R,8S)-8-amino-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 130205012
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride
CID 159081613
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123391699
[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123704153
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium?
The IUPAC name of [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium (CID 140646068) is [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium.
What is the SMILES notation for [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium?
The canonical SMILES for [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium is C[C@@H]1OC(=O)[C@@H]([NH3+])CCC[C@H](Oc2ccccc2)[C@H]1OC(=O)C1CCCC1.
What is the InChIKey of [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium?
The InChIKey is ZHGHJAZHKLUVBH-QZHFEQFPSA-O. The full InChI is InChI=1S/C21H29NO5/c1-14-19(27-20(23)15-8-5-6-9-15)18(26-16-10-3-2-4-11-16)13-7-12-17(22)21(24)25-14/h2-4,10-11,14-15,17-19H,5-9,12-13,22H2,1H3/p+1/t14-,17-,18-,19-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium?
[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium has a molecular weight of 376.47 g/mol, XLogP of 2.26, 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)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium is sourced from PubChem (CID 140646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).