2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane

C31H50N2O8S2 — CID 21217042

IUPAC2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)CC13CCC(CC1OC1CCCCO1)C3(C)C)C(OC1CCCCO1)C2
InChIInChI=1S/C31H50N2O8S2/c1-28(2)21-11-13-30(28,23(17-21)40-25-9-5-7-15-38-25)19-42(34,35)27(33-32)43(36,37)20-31-14-12-22(29(31,3)4)18-24(31)41-26-10-6-8-16-39-26/h21-26H,5-20H2,1-4H3
InChIKeyXFYKKMAMTYOLTK-UHFFFAOYSA-N
MW642.88 g/mol
LogP4.88
Rot. Bonds8

About 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 21217042) has the molecular formula C31H50N2O8S2 and a molecular weight of 642.88 g/mol. Its IUPAC name is 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID21217042
Molecular FormulaC31H50N2O8S2
Molecular Weight642.88 g/mol
Exact Mass642.30
IUPAC Name2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)CC13CCC(CC1OC1CCCCO1)C3(C)C)C(OC1CCCCO1)C2
InChIInChI=1S/C31H50N2O8S2/c1-28(2)21-11-13-30(28,23(17-21)40-25-9-5-7-15-38-25)19-42(34,35)27(33-32)43(36,37)20-31-14-12-22(29(31,3)4)18-24(31)41-26-10-6-8-16-39-26/h21-26H,5-20H2,1-4H3
InChIKeyXFYKKMAMTYOLTK-UHFFFAOYSA-N
XLogP4.88
TPSA141.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 10950453
[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
CID 134882547
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135507704
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-4-methylpent-2-enoate
CID 10413391
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135496773
2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 166844946
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2,3-dibromopropanoate
CID 11093293
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
2-[[(1S,2R,4R)-5-ethenyl-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane
CID 11054490

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 21217042) is 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane is CC1(C)C2CCC1(CS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)CC13CCC(CC1OC1CCCCO1)C3(C)C)C(OC1CCCCO1)C2.
What is the InChIKey of 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is XFYKKMAMTYOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O8S2/c1-28(2)21-11-13-30(28,23(17-21)40-25-9-5-7-15-38-25)19-42(34,35)27(33-32)43(36,37)20-31-14-12-22(29(31,3)4)18-24(31)41-26-10-6-8-16-39-26/h21-26H,5-20H2,1-4H3.
What are the key properties of 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 642.88 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 21217042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).