ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate

C16H23FO6 — CID 154407050

IUPACditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(O)C=CC(F)=CC1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23FO6/c1-13(2,3)22-11(18)15(20)8-7-10(17)9-16(15,21)12(19)23-14(4,5)6/h7-9,20-21H,1-6H3
InChIKeyCOTUMDZTAABHJE-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.56
Rot. Bonds2

About ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate

ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 154407050) has the molecular formula C16H23FO6 and a molecular weight of 330.35 g/mol. Its IUPAC name is ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID154407050
Molecular FormulaC16H23FO6
Molecular Weight330.35 g/mol
Exact Mass330.15
IUPAC Nameditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(O)C=CC(F)=CC1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23FO6/c1-13(2,3)22-11(18)15(20)8-7-10(17)9-16(15,21)12(19)23-14(4,5)6/h7-9,20-21H,1-6H3
InChIKeyCOTUMDZTAABHJE-UHFFFAOYSA-N
XLogP1.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate (CID 154407050) is ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate is CC(C)(C)OC(=O)C1(O)C=CC(F)=CC1(O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is COTUMDZTAABHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO6/c1-13(2,3)22-11(18)15(20)8-7-10(17)9-16(15,21)12(19)23-14(4,5)6/h7-9,20-21H,1-6H3.
What are the key properties of ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate?
ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 330.35 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-fluoro-1,2-dihydroxycyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 154407050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).