3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid

C8H13NO7S — CID 87401563

IUPAC3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
SMILESCS(=O)(=O)OC1CN(C(=O)O)C2C(O)COC12
InChIInChI=1S/C8H13NO7S/c1-17(13,14)16-5-2-9(8(11)12)6-4(10)3-15-7(5)6/h4-7,10H,2-3H2,1H3,(H,11,12)
InChIKeyDLHXPDNRTOMBKY-UHFFFAOYSA-N
MW267.26 g/mol
LogP-1.55
Rot. Bonds2

About 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid

3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 87401563) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
PubChem CID87401563
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
SMILESCS(=O)(=O)OC1CN(C(=O)O)C2C(O)COC12
InChIInChI=1S/C8H13NO7S/c1-17(13,14)16-5-2-9(8(11)12)6-4(10)3-15-7(5)6/h4-7,10H,2-3H2,1H3,(H,11,12)
InChIKeyDLHXPDNRTOMBKY-UHFFFAOYSA-N
XLogP-1.55
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440345
[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate
CID 87928754
1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride
CID 68506211
2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 22393521
2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
CID 90190479
9H-fluoren-9-ylmethyl (3R,3aR,6R,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67442705
[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 118669106
9H-fluoren-9-ylmethyl 3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67049085
potassium;hydride;oxiran-2-yl methanesulfonate
CID 175455854
2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid
CID 134872683
benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58208605
(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate
CID 175620233

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The IUPAC name of 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid (CID 87401563) is 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid is CS(=O)(=O)OC1CN(C(=O)O)C2C(O)COC12.
What is the InChIKey of 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is DLHXPDNRTOMBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7S/c1-17(13,14)16-5-2-9(8(11)12)6-4(10)3-15-7(5)6/h4-7,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of -1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methylsulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 87401563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).