(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite

C14H19NO6S — CID 91442845

IUPAC(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
SMILESCC1(C)C2CCC1(COS(=O)On1c(O)ccc1O)C(=O)C2
InChIInChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-20-22(19)21-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyNQGJWSMKUZWLEX-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.32
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite

(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite (PubChem CID 91442845) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
PubChem CID91442845
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
SMILESCC1(C)C2CCC1(COS(=O)On1c(O)ccc1O)C(=O)C2
InChIInChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-20-22(19)21-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyNQGJWSMKUZWLEX-UHFFFAOYSA-N
XLogP1.32
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-Dihydroxypyrrol-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 53974555
(2,5-Dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 54564792
(2,5-Dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate
CID 91044349
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite
CID 91227888
(2,5-Dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate
CID 91508784
(2,5-Dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 123398808
4-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 123621646
(2,5-Dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate
CID 123766086
1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate
CID 123934061

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite (CID 91442845) is (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite is CC1(C)C2CCC1(COS(=O)On1c(O)ccc1O)C(=O)C2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
The InChIKey is NQGJWSMKUZWLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-20-22(19)21-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite?
(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite has a molecular weight of 329.37 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfite is sourced from PubChem (CID 91442845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).