6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid

C13H17FO6 — CID 19810483

IUPAC6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)C1=CC2OC3(CCCCC3)OC2C(O)(O)C1F
InChIInChI=1S/C13H17FO6/c14-9-7(11(15)16)6-8-10(13(9,17)18)20-12(19-8)4-2-1-3-5-12/h6,8-10,17-18H,1-5H2,(H,15,16)
InChIKeyLGEILGVOQRSTQM-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.47
Rot. Bonds1

About 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid

6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid (PubChem CID 19810483) has the molecular formula C13H17FO6 and a molecular weight of 288.27 g/mol. Its IUPAC name is 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid
PubChem CID19810483
Molecular FormulaC13H17FO6
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)C1=CC2OC3(CCCCC3)OC2C(O)(O)C1F
InChIInChI=1S/C13H17FO6/c14-9-7(11(15)16)6-8-10(13(9,17)18)20-12(19-8)4-2-1-3-5-12/h6,8-10,17-18H,1-5H2,(H,15,16)
InChIKeyLGEILGVOQRSTQM-UHFFFAOYSA-N
XLogP0.47
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid (CID 19810483) is 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid is O=C(O)C1=CC2OC3(CCCCC3)OC2C(O)(O)C1F.
What is the InChIKey of 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is LGEILGVOQRSTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO6/c14-9-7(11(15)16)6-8-10(13(9,17)18)20-12(19-8)4-2-1-3-5-12/h6,8-10,17-18H,1-5H2,(H,15,16).
What are the key properties of 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid?
6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 19810483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).