(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one

C22H36N2O4 — CID 59966088

IUPAC(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
SMILESCCCCCC[C@H]1C(=O)N[C@H](C)Cc2ccc(cc2)OCCC[C@@H]1CONO
InChIInChI=1S/C22H36N2O4/c1-3-4-5-6-9-21-19(16-28-24-26)8-7-14-27-20-12-10-18(11-13-20)15-17(2)23-22(21)25/h10-13,17,19,21,24,26H,3-9,14-16H2,1-2H3,(H,23,25)/t17-,19-,21-/m1/s1
InChIKeySTWMNDHBJAQGHL-YFVAEKQCSA-N
MW392.54 g/mol
LogP4.02
Rot. Bonds8

About (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one

(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one (PubChem CID 59966088) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one.

Molecular Properties

Compound Name(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
PubChem CID59966088
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
SMILESCCCCCC[C@H]1C(=O)N[C@H](C)Cc2ccc(cc2)OCCC[C@@H]1CONO
InChIInChI=1S/C22H36N2O4/c1-3-4-5-6-9-21-19(16-28-24-26)8-7-14-27-20-12-10-18(11-13-20)15-17(2)23-22(21)25/h10-13,17,19,21,24,26H,3-9,14-16H2,1-2H3,(H,23,25)/t17-,19-,21-/m1/s1
InChIKeySTWMNDHBJAQGHL-YFVAEKQCSA-N
XLogP4.02
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 10460704
4-pentadecyloxepan-2-one
CID 132822140
(6S,7R,10S)-6-N-hydroxy-10-N-[2-(methylamino)-2-oxoethyl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 10344307
3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001
(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
CID 148736760
(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 167130740
tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate
CID 10865129
(6S,7R,10S)-6-N-hydroxy-10-N-[(2S)-1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 11763342
4-hydroxy-3-pentylpyrrolidin-2-one
CID 67824798
trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one
CID 143261517
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138705664
(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 159104135

Frequently Asked Questions

What is the IUPAC name of (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
The IUPAC name of (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one (CID 59966088) is (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one.
What is the SMILES notation for (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
The canonical SMILES for (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one is CCCCCC[C@H]1C(=O)N[C@H](C)Cc2ccc(cc2)OCCC[C@@H]1CONO.
What is the InChIKey of (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
The InChIKey is STWMNDHBJAQGHL-YFVAEKQCSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-3-4-5-6-9-21-19(16-28-24-26)8-7-14-27-20-12-10-18(11-13-20)15-17(2)23-22(21)25/h10-13,17,19,21,24,26H,3-9,14-16H2,1-2H3,(H,23,25)/t17-,19-,21-/m1/s1.
What are the key properties of (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one has a molecular weight of 392.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one is sourced from PubChem (CID 59966088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).