(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione

C25H24F2O6 — CID 42638878

IUPAC(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(F)cc1)CC1(C[C@H]2c2ccc(F)cc2)OCCO1
InChIInChI=1S/C25H24F2O6/c1-23(2)32-21(28)25(22(29)33-23)19(15-3-7-17(26)8-4-15)13-24(30-11-12-31-24)14-20(25)16-5-9-18(27)10-6-16/h3-10,19-20H,11-14H2,1-2H3/t19-,20+
InChIKeyBUDWFRFVSCEAAM-BGYRXZFFSA-N
MW458.46 g/mol
LogP4.19
Rot. Bonds2

About (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione

(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione (PubChem CID 42638878) has the molecular formula C25H24F2O6 and a molecular weight of 458.46 g/mol. Its IUPAC name is (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione.

Molecular Properties

Compound Name(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione
PubChem CID42638878
Molecular FormulaC25H24F2O6
Molecular Weight458.46 g/mol
Exact Mass458.15
IUPAC Name(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(F)cc1)CC1(C[C@H]2c2ccc(F)cc2)OCCO1
InChIInChI=1S/C25H24F2O6/c1-23(2)32-21(28)25(22(29)33-23)19(15-3-7-17(26)8-4-15)13-24(30-11-12-31-24)14-20(25)16-5-9-18(27)10-6-16/h3-10,19-20H,11-14H2,1-2H3/t19-,20+
InChIKeyBUDWFRFVSCEAAM-BGYRXZFFSA-N
XLogP4.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione?
The IUPAC name of (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione (CID 42638878) is (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione.
What is the SMILES notation for (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione?
The canonical SMILES for (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione is CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(F)cc1)CC1(C[C@H]2c2ccc(F)cc2)OCCO1.
What is the InChIKey of (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione?
The InChIKey is BUDWFRFVSCEAAM-BGYRXZFFSA-N. The full InChI is InChI=1S/C25H24F2O6/c1-23(2)32-21(28)25(22(29)33-23)19(15-3-7-17(26)8-4-15)13-24(30-11-12-31-24)14-20(25)16-5-9-18(27)10-6-16/h3-10,19-20H,11-14H2,1-2H3/t19-,20+.
What are the key properties of (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione?
(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione has a molecular weight of 458.46 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione is sourced from PubChem (CID 42638878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).