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

C19H36N2O6+2 — CID 7079433

IUPAC2-[(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
SMILESCC(C)C12C[NH+]3CC(C(C)C)(C[NH+](C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/p+2/t12-,13-,14-,15-,16?,18?,19?/m1/s1
InChIKeyWOPHSSJTAPPKNL-SMSOKTROSA-P
MW388.51 g/mol
LogP-4.59
Rot. Bonds7

About 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

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 (PubChem CID 7079433) has the molecular formula C19H36N2O6+2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID7079433
Molecular FormulaC19H36N2O6+2
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name2-[(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
SMILESCC(C)C12C[NH+]3CC(C(C)C)(C[NH+](C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/p+2/t12-,13-,14-,15-,16?,18?,19?/m1/s1
InChIKeyWOPHSSJTAPPKNL-SMSOKTROSA-P
XLogP-4.59
TPSA127.10 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 5-4.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 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 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
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-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
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
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
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-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
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
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
2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 5142349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C12C[NH+]3CC(C(C)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 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?
The InChIKey is WOPHSSJTAPPKNL-SMSOKTROSA-P. The full InChI is InChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/p+2/t12-,13-,14-,15-,16?,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.51 g/mol, XLogP of -4.59, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7079433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).