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

C16H30N2O6+2 — CID 7357825

IUPAC5-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
SMILESCCC12C[NH+]3CC(C)(C[NH+](C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C16H28N2O6/c1-3-16-7-17-5-15(2,14(16)24)6-18(8-16)13(17)12(23)11(22)10(21)9(20)4-19/h9-13,19-23H,3-8H2,1-2H3/p+2/t9-,10-,11-,12-,13?,15?,16?/m1/s1
InChIKeyCHLXQBZFVSOSDK-ZMVJYPEASA-P
MW346.42 g/mol
LogP-5.47
Rot. Bonds6

About 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

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 (PubChem CID 7357825) has the molecular formula C16H30N2O6+2 and a molecular weight of 346.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID7357825
Molecular FormulaC16H30N2O6+2
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Name5-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
SMILESCCC12C[NH+]3CC(C)(C[NH+](C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C16H28N2O6/c1-3-16-7-17-5-15(2,14(16)24)6-18(8-16)13(17)12(23)11(22)10(21)9(20)4-19/h9-13,19-23H,3-8H2,1-2H3/p+2/t9-,10-,11-,12-,13?,15?,16?/m1/s1
InChIKeyCHLXQBZFVSOSDK-ZMVJYPEASA-P
XLogP-5.47
TPSA127.10 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.42
LogP ≤ 5-5.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
5-methyl-7-propyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3569153
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
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
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
5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7203703
(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-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
5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 906760
5,7-diethyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3739645

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC12C[NH+]3CC(C)(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-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?
The InChIKey is CHLXQBZFVSOSDK-ZMVJYPEASA-P. The full InChI is InChI=1S/C16H28N2O6/c1-3-16-7-17-5-15(2,14(16)24)6-18(8-16)13(17)12(23)11(22)10(21)9(20)4-19/h9-13,19-23H,3-8H2,1-2H3/p+2/t9-,10-,11-,12-,13?,15?,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 346.42 g/mol, XLogP of -5.47, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7357825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).