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

C14H19NO6S — CID 54564792

IUPAC(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)On1c(O)ccc1O)C(=O)C2
InChIInChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-22(19,20)21-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyZTASPCGFUQAOHB-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.05
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 54564792) 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)methanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID54564792
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)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)On1c(O)ccc1O)C(=O)C2
InChIInChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-22(19,20)21-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyZTASPCGFUQAOHB-UHFFFAOYSA-N
XLogP1.05
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 54553674
(2,5-Dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate
CID 90789883
(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-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 54564792) is (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=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)methanesulfonate?
The InChIKey is ZTASPCGFUQAOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-22(19,20)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)methanesulfonate?
(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 329.37 g/mol, XLogP of 1.05, 4 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)methanesulfonate is sourced from PubChem (CID 54564792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).