(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C13H12N2O3 — CID 42553647

IUPAC(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](n2cnc3ccccc32)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H12N2O3/c16-11-5-10(12-6-17-13(11)18-12)15-7-14-8-3-1-2-4-9(8)15/h1-4,7,10,12-13H,5-6H2/t10-,12+,13+/m0/s1
InChIKeyXCBUTPHPQYQTSK-CYZMBNFOSA-N
MW244.25 g/mol
LogP1.29
Rot. Bonds1

About (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 42553647) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID42553647
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](n2cnc3ccccc32)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H12N2O3/c16-11-5-10(12-6-17-13(11)18-12)15-7-14-8-3-1-2-4-9(8)15/h1-4,7,10,12-13H,5-6H2/t10-,12+,13+/m0/s1
InChIKeyXCBUTPHPQYQTSK-CYZMBNFOSA-N
XLogP1.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Related Compounds

(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 124553998
2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4597805
4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
CID 60665758
(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1264042
8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
CID 146352168
6-(benzimidazol-1-yl)cyclohept-2-en-1-one
CID 101434263
6-(benzimidazol-1-yl)-2,2-dimethylcyclohexan-1-amine
CID 79828393
(1S,2S,5S)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7567642
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
1-[2-(benzimidazol-1-yl)cyclobutyl]-N-methylmethanamine
CID 81005426
3-(benzimidazol-1-yl)-N-methylcyclopentan-1-amine
CID 79643579
3-(benzimidazol-1-yl)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 3130213

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 42553647) is (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](n2cnc3ccccc32)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is XCBUTPHPQYQTSK-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-11-5-10(12-6-17-13(11)18-12)15-7-14-8-3-1-2-4-9(8)15/h1-4,7,10,12-13H,5-6H2/t10-,12+,13+/m0/s1.
What are the key properties of (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 244.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 42553647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).