methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C14H19FO5 — CID 14446706

IUPACmethyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=CC2OC3(CCCCC3)OC2C(O)C1F
InChIInChI=1S/C14H19FO5/c1-18-13(17)8-7-9-12(11(16)10(8)15)20-14(19-9)5-3-2-4-6-14/h7,9-12,16H,2-6H2,1H3
InChIKeyIEFQCXJFELXHPE-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.24
Rot. Bonds1

About methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 14446706) has the molecular formula C14H19FO5 and a molecular weight of 286.30 g/mol. Its IUPAC name is methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID14446706
Molecular FormulaC14H19FO5
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Namemethyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=CC2OC3(CCCCC3)OC2C(O)C1F
InChIInChI=1S/C14H19FO5/c1-18-13(17)8-7-9-12(11(16)10(8)15)20-14(19-9)5-3-2-4-6-14/h7,9-12,16H,2-6H2,1H3
InChIKeyIEFQCXJFELXHPE-UHFFFAOYSA-N
XLogP1.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 14446706) is methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=CC2OC3(CCCCC3)OC2C(O)C1F.
What is the InChIKey of methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is IEFQCXJFELXHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO5/c1-18-13(17)8-7-9-12(11(16)10(8)15)20-14(19-9)5-3-2-4-6-14/h7,9-12,16H,2-6H2,1H3.
What are the key properties of methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 286.30 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 14446706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).