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

C16H30N2O5+2 — CID 6985564

IUPAC5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-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)CO)C2=O
InChIInChI=1S/C16H28N2O5/c1-3-15-6-17-8-16(4-2,14(15)23)9-18(7-15)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/p+2/t10-,11-,12-,13?,15?,16?/m1/s1
InChIKeyDDFSYXNAYCTMRJ-RHTVDLJGSA-P
MW330.43 g/mol
LogP-4.44
Rot. Bonds6

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

5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 6985564) has the molecular formula C16H30N2O5+2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID6985564
Molecular FormulaC16H30N2O5+2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-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)CO)C2=O
InChIInChI=1S/C16H28N2O5/c1-3-15-6-17-8-16(4-2,14(15)23)9-18(7-15)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/p+2/t10-,11-,12-,13?,15?,16?/m1/s1
InChIKeyDDFSYXNAYCTMRJ-RHTVDLJGSA-P
XLogP-4.44
TPSA106.87 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 5-4.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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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
5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7203703
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-methyl-7-propyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3569153
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
(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-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-dimethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 6555742
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

Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 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) is 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-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)CO)C2=O.
What is the InChIKey of 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is DDFSYXNAYCTMRJ-RHTVDLJGSA-P. The full InChI is InChI=1S/C16H28N2O5/c1-3-15-6-17-8-16(4-2,14(15)23)9-18(7-15)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/p+2/t10-,11-,12-,13?,15?,16?/m1/s1.
What are the key properties of 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 330.43 g/mol, XLogP of -4.44, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 6985564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).