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

C16H31ClNO5+ — CID 140620682

IUPAC[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-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]1OCC(C)(C)Cl
InChIInChI=1S/C16H30ClNO5/c1-5-6-7-21-13-9-20-8-12(18)15(19)23-11(2)14(13)22-10-16(3,4)17/h11-14H,5-10,18H2,1-4H3/p+1/t11-,12-,13-,14-/m0/s1
InChIKeyGKHYNTMBPWYBII-XUXIUFHCSA-O
MW352.88 g/mol
LogP1.15
Rot. Bonds7

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

[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium (PubChem CID 140620682) has the molecular formula C16H31ClNO5+ and a molecular weight of 352.88 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
PubChem CID140620682
Molecular FormulaC16H31ClNO5+
Molecular Weight352.88 g/mol
Exact Mass352.19
IUPAC Name[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-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]1OCC(C)(C)Cl
InChIInChI=1S/C16H30ClNO5/c1-5-6-7-21-13-9-20-8-12(18)15(19)23-11(2)14(13)22-10-16(3,4)17/h11-14H,5-10,18H2,1-4H3/p+1/t11-,12-,13-,14-/m0/s1
InChIKeyGKHYNTMBPWYBII-XUXIUFHCSA-O
XLogP1.15
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620652
3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
CID 123947886
[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620672
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
3-butoxy-4-iodooxolane
CID 114772097
[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
CID 153077461
3-bromo-4-butoxyoxolane
CID 114772096
(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
CID 130198615
[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
CID 140620673
[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
CID 161362279
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
CID 90259253
(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
CID 118199330

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The IUPAC name of [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium (CID 140620682) is [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium.
What is the SMILES notation for [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The canonical SMILES for [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-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]1OCC(C)(C)Cl.
What is the InChIKey of [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The InChIKey is GKHYNTMBPWYBII-XUXIUFHCSA-O. The full InChI is InChI=1S/C16H30ClNO5/c1-5-6-7-21-13-9-20-8-12(18)15(19)23-11(2)14(13)22-10-16(3,4)17/h11-14H,5-10,18H2,1-4H3/p+1/t11-,12-,13-,14-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium has a molecular weight of 352.88 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium is sourced from PubChem (CID 140620682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).