(3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione

C22H20BrNO4 — CID 73347292

IUPAC(3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C4(CC(c5ccc(Br)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H20BrNO4/c1-12-17(25)8-10-21(2)9-7-15-19(18(12)21)27-20(26)22(15)11-16(24-28-22)13-3-5-14(23)6-4-13/h3-6,8,10,15,19H,7,9,11H2,1-2H3/t15-,19+,21+,22?/m1/s1
InChIKeyCEKSESOYUQCUEG-IIACMGCESA-N
MW442.31 g/mol
LogP4.11
Rot. Bonds1

About (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione

(3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (PubChem CID 73347292) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.

Molecular Properties

Compound Name(3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
PubChem CID73347292
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Name(3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C4(CC(c5ccc(Br)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H20BrNO4/c1-12-17(25)8-10-21(2)9-7-15-19(18(12)21)27-20(26)22(15)11-16(24-28-22)13-3-5-14(23)6-4-13/h3-6,8,10,15,19H,7,9,11H2,1-2H3/t15-,19+,21+,22?/m1/s1
InChIKeyCEKSESOYUQCUEG-IIACMGCESA-N
XLogP4.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The IUPAC name of (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (CID 73347292) is (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.
What is the SMILES notation for (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The canonical SMILES for (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is CC1=C2[C@H]3OC(=O)C4(CC(c5ccc(Br)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The InChIKey is CEKSESOYUQCUEG-IIACMGCESA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-12-17(25)8-10-21(2)9-7-15-19(18(12)21)27-20(26)22(15)11-16(24-28-22)13-3-5-14(23)6-4-13/h3-6,8,10,15,19H,7,9,11H2,1-2H3/t15-,19+,21+,22?/m1/s1.
What are the key properties of (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
(3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione has a molecular weight of 442.31 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9bS)-3'-(4-bromophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is sourced from PubChem (CID 73347292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).