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

C23H23NO5 — CID 73356432

IUPAC(3aR,5aS,9bS)-3'-(4-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCOc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1
InChIInChI=1S/C23H23NO5/c1-13-18(25)9-11-22(2)10-8-16-20(19(13)22)28-21(26)23(16)12-17(24-29-23)14-4-6-15(27-3)7-5-14/h4-7,9,11,16,20H,8,10,12H2,1-3H3/t16-,20+,22+,23?/m1/s1
InChIKeyOCFYALVTQHAIBC-VSWXYFIDSA-N
MW393.44 g/mol
LogP3.36
Rot. Bonds2

About (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-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-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (PubChem CID 73356432) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-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-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
PubChem CID73356432
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(3aR,5aS,9bS)-3'-(4-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCOc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1
InChIInChI=1S/C23H23NO5/c1-13-18(25)9-11-22(2)10-8-16-20(19(13)22)28-21(26)23(16)12-17(24-29-23)14-4-6-15(27-3)7-5-14/h4-7,9,11,16,20H,8,10,12H2,1-3H3/t16-,20+,22+,23?/m1/s1
InChIKeyOCFYALVTQHAIBC-VSWXYFIDSA-N
XLogP3.36
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (CID 73356432) is (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is COc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1.
What is the InChIKey of (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The InChIKey is OCFYALVTQHAIBC-VSWXYFIDSA-N. The full InChI is InChI=1S/C23H23NO5/c1-13-18(25)9-11-22(2)10-8-16-20(19(13)22)28-21(26)23(16)12-17(24-29-23)14-4-6-15(27-3)7-5-14/h4-7,9,11,16,20H,8,10,12H2,1-3H3/t16-,20+,22+,23?/m1/s1.
What are the key properties of (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-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-methoxyphenyl)-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 393.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9bS)-3'-(4-methoxyphenyl)-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 73356432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).