5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C17H32N2O6+2 — CID 7081608

IUPAC5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12C[NH+]3CC(CC)(C[NH+](C1)C3[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C17H30N2O6/c1-3-16-6-18-8-17(4-2,15(16)25)9-19(7-16)14(18)13(24)12(23)11(22)10(21)5-20/h10-14,20-24H,3-9H2,1-2H3/p+2/t10-,11-,12-,13+,14?,16?,17?/m1/s1
InChIKeyAQRKTEPLGLVFHX-BMZDUEENSA-P
MW360.45 g/mol
LogP-5.08
Rot. Bonds7

About 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7081608) has the molecular formula C17H32N2O6+2 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7081608
Molecular FormulaC17H32N2O6+2
Molecular Weight360.45 g/mol
Exact Mass360.22
IUPAC Name5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12C[NH+]3CC(CC)(C[NH+](C1)C3[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C17H30N2O6/c1-3-16-6-18-8-17(4-2,15(16)25)9-19(7-16)14(18)13(24)12(23)11(22)10(21)5-20/h10-14,20-24H,3-9H2,1-2H3/p+2/t10-,11-,12-,13+,14?,16?,17?/m1/s1
InChIKeyAQRKTEPLGLVFHX-BMZDUEENSA-P
XLogP-5.08
TPSA127.10 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 5-5.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one with MolForge

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Related Compounds

5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 6985564
5-ethyl-7-methyl-2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7357825
2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7081537
5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7203703
2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7079433
5-methyl-7-propyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3569153
(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 7083457
5,7-diethyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3739645
5-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124724103
5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124768878
5-ethyl-7-methyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
2-[(1R,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7079437

Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7081608) is 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCC12C[NH+]3CC(CC)(C[NH+](C1)C3[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O.
What is the InChIKey of 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is AQRKTEPLGLVFHX-BMZDUEENSA-P. The full InChI is InChI=1S/C17H30N2O6/c1-3-16-6-18-8-17(4-2,15(16)25)9-19(7-16)14(18)13(24)12(23)11(22)10(21)5-20/h10-14,20-24H,3-9H2,1-2H3/p+2/t10-,11-,12-,13+,14?,16?,17?/m1/s1.
What are the key properties of 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 360.45 g/mol, XLogP of -5.08, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7081608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).