(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol

C14H28N2O4+2 — CID 7083457

IUPAC(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
SMILESCC12C[NH+]3CC(C)(C[NH+](C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2
InChIInChI=1S/C14H26N2O4/c1-13-4-14(2)7-15(5-13)12(16(6-13)8-14)11(20)10(19)9(18)3-17/h9-12,17-20H,3-8H2,1-2H3/p+2/t9-,10+,11-,12?,13?,14?/m1/s1
InChIKeyYHVMNTQNLJRCTI-DTAYRBJGSA-P
MW288.39 g/mol
LogP-4.40
Rot. Bonds4

About (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol

(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol (PubChem CID 7083457) has the molecular formula C14H28N2O4+2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
PubChem CID7083457
Molecular FormulaC14H28N2O4+2
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
SMILESCC12C[NH+]3CC(C)(C[NH+](C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2
InChIInChI=1S/C14H26N2O4/c1-13-4-14(2)7-15(5-13)12(16(6-13)8-14)11(20)10(19)9(18)3-17/h9-12,17-20H,3-8H2,1-2H3/p+2/t9-,10+,11-,12?,13?,14?/m1/s1
InChIKeyYHVMNTQNLJRCTI-DTAYRBJGSA-P
XLogP-4.40
TPSA89.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 5-4.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol 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
5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7203703
5-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-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7081608
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-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7079433
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
1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 3132860
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
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
CID 123134144
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (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) is (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol is CC12C[NH+]3CC(C)(C[NH+](C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2.
What is the InChIKey of (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is YHVMNTQNLJRCTI-DTAYRBJGSA-P. The full InChI is InChI=1S/C14H26N2O4/c1-13-4-14(2)7-15(5-13)12(16(6-13)8-14)11(20)10(19)9(18)3-17/h9-12,17-20H,3-8H2,1-2H3/p+2/t9-,10+,11-,12?,13?,14?/m1/s1.
What are the key properties of (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 288.39 g/mol, XLogP of -4.40, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 7083457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).