[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium

C19H28NO6+ — CID 140620652

IUPAC[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
SMILESCCCCO[C@H]1COC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO6/c1-3-4-10-24-16-12-23-11-15(20)19(22)25-13(2)17(16)26-18(21)14-8-6-5-7-9-14/h5-9,13,15-17H,3-4,10-12,20H2,1-2H3/p+1/t13-,15-,16-,17-/m0/s1
InChIKeyBGLOUUYOMTZCBT-HJWJTTGWSA-O
MW366.43 g/mol
LogP0.97
Rot. Bonds6

About [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium

[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium (PubChem CID 140620652) has the molecular formula C19H28NO6+ and a molecular weight of 366.43 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
PubChem CID140620652
Molecular FormulaC19H28NO6+
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
SMILESCCCCO[C@H]1COC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO6/c1-3-4-10-24-16-12-23-11-15(20)19(22)25-13(2)17(16)26-18(21)14-8-6-5-7-9-14/h5-9,13,15-17H,3-4,10-12,20H2,1-2H3/p+1/t13-,15-,16-,17-/m0/s1
InChIKeyBGLOUUYOMTZCBT-HJWJTTGWSA-O
XLogP0.97
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium with MolForge

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Related Compounds

[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620682
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(2R)-3-benzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 89490373
(111C)butyl benzoate
CID 11994383
[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
CID 100963005
[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 42626286
[(3S,6S,7R,8S)-8-ethyl-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] benzoate
CID 158373755
[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate
CID 71023516

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The IUPAC name of [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium (CID 140620652) is [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium.
What is the SMILES notation for [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The canonical SMILES for [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium is CCCCO[C@H]1COC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The InChIKey is BGLOUUYOMTZCBT-HJWJTTGWSA-O. The full InChI is InChI=1S/C19H27NO6/c1-3-4-10-24-16-12-23-11-15(20)19(22)25-13(2)17(16)26-18(21)14-8-6-5-7-9-14/h5-9,13,15-17H,3-4,10-12,20H2,1-2H3/p+1/t13-,15-,16-,17-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium has a molecular weight of 366.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium is sourced from PubChem (CID 140620652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).