(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one

C25H31FO2 — CID 134957366

IUPAC(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESC=C[C@H]1CO[C@H](c2ccc(F)cc2)C12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2
InChIInChI=1S/C25H31FO2/c1-8-17-15-28-22(16-9-11-18(26)12-10-16)25(17)13-19(23(2,3)4)21(27)20(14-25)24(5,6)7/h8-14,17,22H,1,15H2,2-7H3/t17-,22+/m0/s1
InChIKeyKIMDQSLADRYHCG-HTAPYJJXSA-N
MW382.52 g/mol
LogP6.21
Rot. Bonds2

About (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one

(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 134957366) has the molecular formula C25H31FO2 and a molecular weight of 382.52 g/mol. Its IUPAC name is (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID134957366
Molecular FormulaC25H31FO2
Molecular Weight382.52 g/mol
Exact Mass382.23
IUPAC Name(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESC=C[C@H]1CO[C@H](c2ccc(F)cc2)C12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2
InChIInChI=1S/C25H31FO2/c1-8-17-15-28-22(16-9-11-18(26)12-10-16)25(17)13-19(23(2,3)4)21(27)20(14-25)24(5,6)7/h8-14,17,22H,1,15H2,2-7H3/t17-,22+/m0/s1
InChIKeyKIMDQSLADRYHCG-HTAPYJJXSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 122662634
(5R)-5-(4-fluorophenyl)-3-[3-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144025
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
CID 122662638
(5R)-5-(4-fluorophenyl)-3-[2-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144028
4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 46911163
(2R)-2-(2,5-difluorophenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 145966508
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-propan-2-ylphenyl)-2H-furan-5-one
CID 122662633
(1S,3aR,8aR,8bR)-1-(4-fluorophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 44561724
(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041221
(2E)-5,5-difluoro-6-(phenylmethoxymethyl)octa-2,7-dien-4-one
CID 12138113
2-(4-fluorophenyl)-4-methyl-2H-furan-5-one
CID 138964232
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 138980223

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one (CID 134957366) is (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one is C=C[C@H]1CO[C@H](c2ccc(F)cc2)C12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2.
What is the InChIKey of (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is KIMDQSLADRYHCG-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H31FO2/c1-8-17-15-28-22(16-9-11-18(26)12-10-16)25(17)13-19(23(2,3)4)21(27)20(14-25)24(5,6)7/h8-14,17,22H,1,15H2,2-7H3/t17-,22+/m0/s1.
What are the key properties of (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one?
(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 382.52 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 134957366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).