methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C12H17FO5 — CID 20651707

IUPACmethyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C(C)C2OC(C)(C)OC2C(O)C1F
InChIInChI=1S/C12H17FO5/c1-5-6(11(15)16-4)7(13)8(14)10-9(5)17-12(2,3)18-10/h7-10,14H,1-4H3
InChIKeyWUTONUHSYUABJP-UHFFFAOYSA-N
MW260.26 g/mol
LogP0.71
Rot. Bonds1

About methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 20651707) has the molecular formula C12H17FO5 and a molecular weight of 260.26 g/mol. Its IUPAC name is methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID20651707
Molecular FormulaC12H17FO5
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Namemethyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C(C)C2OC(C)(C)OC2C(O)C1F
InChIInChI=1S/C12H17FO5/c1-5-6(11(15)16-4)7(13)8(14)10-9(5)17-12(2,3)18-10/h7-10,14H,1-4H3
InChIKeyWUTONUHSYUABJP-UHFFFAOYSA-N
XLogP0.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 20651707) is methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C(C)C2OC(C)(C)OC2C(O)C1F.
What is the InChIKey of methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is WUTONUHSYUABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO5/c1-5-6(11(15)16-4)7(13)8(14)10-9(5)17-12(2,3)18-10/h7-10,14H,1-4H3.
What are the key properties of methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl 6-fluoro-7-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 260.26 g/mol, XLogP of 0.71, 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-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20651707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).