4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid

C20H19FO6 — CID 142759682

IUPAC4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)C1(O)OC(O)(c2ccc(F)cc2)C2(c3ccccc3)OC12C(=O)O
InChIInChI=1S/C20H19FO6/c1-12(2)19(24)18(16(22)23)17(26-18,13-6-4-3-5-7-13)20(25,27-19)14-8-10-15(21)11-9-14/h3-12,24-25H,1-2H3,(H,22,23)
InChIKeyXFRZMANQRAYCIM-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.09
Rot. Bonds4

About 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid

4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 142759682) has the molecular formula C20H19FO6 and a molecular weight of 374.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID142759682
Molecular FormulaC20H19FO6
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)C1(O)OC(O)(c2ccc(F)cc2)C2(c3ccccc3)OC12C(=O)O
InChIInChI=1S/C20H19FO6/c1-12(2)19(24)18(16(22)23)17(26-18,13-6-4-3-5-7-13)20(25,27-19)14-8-10-15(21)11-9-14/h3-12,24-25H,1-2H3,(H,22,23)
InChIKeyXFRZMANQRAYCIM-UHFFFAOYSA-N
XLogP2.09
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid (CID 142759682) is 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid is CC(C)C1(O)OC(O)(c2ccc(F)cc2)C2(c3ccccc3)OC12C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is XFRZMANQRAYCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO6/c1-12(2)19(24)18(16(22)23)17(26-18,13-6-4-3-5-7-13)20(25,27-19)14-8-10-15(21)11-9-14/h3-12,24-25H,1-2H3,(H,22,23).
What are the key properties of 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid?
4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 142759682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).