(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite

C16H23NO6S — CID 91227888

IUPAC(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
SMILESCc1c(C)c(O)n(OS(=O)OCC23CCC(CC2=O)C3(C)C)c1O
InChIInChI=1S/C16H23NO6S/c1-9-10(2)14(20)17(13(9)19)23-24(21)22-8-16-6-5-11(7-12(16)18)15(16,3)4/h11,19-20H,5-8H2,1-4H3
InChIKeyVWRHSRHXHWPJEY-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.94
Rot. Bonds5

About (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite

(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite (PubChem CID 91227888) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite.

Molecular Properties

Compound Name(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
PubChem CID91227888
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
SMILESCc1c(C)c(O)n(OS(=O)OCC23CCC(CC2=O)C3(C)C)c1O
InChIInChI=1S/C16H23NO6S/c1-9-10(2)14(20)17(13(9)19)23-24(21)22-8-16-6-5-11(7-12(16)18)15(16,3)4/h11,19-20H,5-8H2,1-4H3
InChIKeyVWRHSRHXHWPJEY-UHFFFAOYSA-N
XLogP1.94
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
CID 91442845
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
The IUPAC name of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite (CID 91227888) is (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite.
What is the SMILES notation for (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
The canonical SMILES for (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite is Cc1c(C)c(O)n(OS(=O)OCC23CCC(CC2=O)C3(C)C)c1O.
What is the InChIKey of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
The InChIKey is VWRHSRHXHWPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-9-10(2)14(20)17(13(9)19)23-24(21)22-8-16-6-5-11(7-12(16)18)15(16,3)4/h11,19-20H,5-8H2,1-4H3.
What are the key properties of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite has a molecular weight of 357.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite is sourced from PubChem (CID 91227888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).