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

C22H21NO4 — CID 73348805

IUPAC(3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[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(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H21NO4/c1-13-17(24)9-11-21(2)10-8-15-19(18(13)21)26-20(25)22(15)12-16(23-27-22)14-6-4-3-5-7-14/h3-7,9,11,15,19H,8,10,12H2,1-2H3/t15-,19+,21+,22?/m1/s1
InChIKeyYXFDDXGHIKHMEQ-IIACMGCESA-N
MW363.41 g/mol
LogP3.35
Rot. Bonds1

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

(3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (PubChem CID 73348805) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.

Molecular Properties

Compound Name(3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
PubChem CID73348805
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[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(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H21NO4/c1-13-17(24)9-11-21(2)10-8-15-19(18(13)21)26-20(25)22(15)12-16(23-27-22)14-6-4-3-5-7-14/h3-7,9,11,15,19H,8,10,12H2,1-2H3/t15-,19+,21+,22?/m1/s1
InChIKeyYXFDDXGHIKHMEQ-IIACMGCESA-N
XLogP3.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[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)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The IUPAC name of (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (CID 73348805) is (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[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)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The canonical SMILES for (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[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(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The InChIKey is YXFDDXGHIKHMEQ-IIACMGCESA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-17(24)9-11-21(2)10-8-15-19(18(13)21)26-20(25)22(15)12-16(23-27-22)14-6-4-3-5-7-14/h3-7,9,11,15,19H,8,10,12H2,1-2H3/t15-,19+,21+,22?/m1/s1.
What are the key properties of (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
(3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione has a molecular weight of 363.41 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9bS)-5a,9-dimethyl-3'-phenylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is sourced from PubChem (CID 73348805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).