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

C26H23NO4 — CID 73356433

IUPAC(3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[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(c5ccc6ccccc6c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C26H23NO4/c1-15-21(28)10-12-25(2)11-9-19-23(22(15)25)30-24(29)26(19)14-20(27-31-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,10,12-13,19,23H,9,11,14H2,1-2H3/t19-,23+,25+,26?/m1/s1
InChIKeyXNOMXZOSJOFWRQ-YQEFRGRMSA-N
MW413.47 g/mol
LogP4.50
Rot. Bonds1

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

(3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (PubChem CID 73356433) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[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'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
PubChem CID73356433
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[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(c5ccc6ccccc6c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C26H23NO4/c1-15-21(28)10-12-25(2)11-9-19-23(22(15)25)30-24(29)26(19)14-20(27-31-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,10,12-13,19,23H,9,11,14H2,1-2H3/t19-,23+,25+,26?/m1/s1
InChIKeyXNOMXZOSJOFWRQ-YQEFRGRMSA-N
XLogP4.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[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'-naphthalen-2-ylspiro[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'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (CID 73356433) is (3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[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'-naphthalen-2-ylspiro[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'-naphthalen-2-ylspiro[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(c5ccc6ccccc6c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The InChIKey is XNOMXZOSJOFWRQ-YQEFRGRMSA-N. The full InChI is InChI=1S/C26H23NO4/c1-15-21(28)10-12-25(2)11-9-19-23(22(15)25)30-24(29)26(19)14-20(27-31-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,10,12-13,19,23H,9,11,14H2,1-2H3/t19-,23+,25+,26?/m1/s1.
What are the key properties of (3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
(3aR,5aS,9bS)-5a,9-dimethyl-3'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione has a molecular weight of 413.47 g/mol, XLogP of 4.50, 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'-naphthalen-2-ylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is sourced from PubChem (CID 73356433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).