carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C25H23FO5 — CID 158937411

IUPACcarbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1.O=C=O
InChIInChI=1S/C24H23FO3.CO2/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27;2-1-3/h4-9,16-17,19,21,24,27H,10H2,1-3H3;/t16-,17-,19-,21+,24+;/m0./s1
InChIKeyJJVAVCWZNCQFCE-VDQUOPQXSA-N
MW422.45 g/mol
LogP4.21
Rot. Bonds2

About carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 158937411) has the molecular formula C25H23FO5 and a molecular weight of 422.45 g/mol. Its IUPAC name is carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Namecarbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID158937411
Molecular FormulaC25H23FO5
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Namecarbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1.O=C=O
InChIInChI=1S/C24H23FO3.CO2/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27;2-1-3/h4-9,16-17,19,21,24,27H,10H2,1-3H3;/t16-,17-,19-,21+,24+;/m0./s1
InChIKeyJJVAVCWZNCQFCE-VDQUOPQXSA-N
XLogP4.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 158937411) is carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is JJVAVCWZNCQFCE-VDQUOPQXSA-N. The full InChI is InChI=1S/C24H23FO3.CO2/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27;2-1-3/h4-9,16-17,19,21,24,27H,10H2,1-3H3;/t16-,17-,19-,21+,24+;/m0./s1.
What are the key properties of carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 422.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 158937411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).