(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

C30H25F3O5 — CID 101430018

IUPAC(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccccc1)CC(=O)C[C@H]2c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H25F3O5/c1-28(2)37-26(35)29(27(36)38-28)24(20-6-4-3-5-7-20)16-23(34)17-25(29)21-10-8-18(9-11-21)19-12-14-22(15-13-19)30(31,32)33/h3-15,24-25H,16-17H2,1-2H3/t24-,25+/m1/s1
InChIKeyAYOQMZZMPZARHB-RPBOFIJWSA-N
MW522.52 g/mol
LogP6.43
Rot. Bonds3

About (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione (PubChem CID 101430018) has the molecular formula C30H25F3O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione.

Molecular Properties

Compound Name(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
PubChem CID101430018
Molecular FormulaC30H25F3O5
Molecular Weight522.52 g/mol
Exact Mass522.17
IUPAC Name(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccccc1)CC(=O)C[C@H]2c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H25F3O5/c1-28(2)37-26(35)29(27(36)38-28)24(20-6-4-3-5-7-20)16-23(34)17-25(29)21-10-8-18(9-11-21)19-12-14-22(15-13-19)30(31,32)33/h3-15,24-25H,16-17H2,1-2H3/t24-,25+/m1/s1
InChIKeyAYOQMZZMPZARHB-RPBOFIJWSA-N
XLogP6.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The IUPAC name of (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione (CID 101430018) is (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione.
What is the SMILES notation for (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The canonical SMILES for (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione is CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccccc1)CC(=O)C[C@H]2c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The InChIKey is AYOQMZZMPZARHB-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H25F3O5/c1-28(2)37-26(35)29(27(36)38-28)24(20-6-4-3-5-7-20)16-23(34)17-25(29)21-10-8-18(9-11-21)19-12-14-22(15-13-19)30(31,32)33/h3-15,24-25H,16-17H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione has a molecular weight of 522.52 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione is sourced from PubChem (CID 101430018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).