(1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione

C25H18O4 — CID 24755279

IUPAC(1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione
SMILESO=C1C2=C(O[C@]3(C2)Oc2ccccc2[C@@H]2[C@H]3[C@@H]3C=C[C@H]2C3)C(=O)c2ccccc21
InChIInChI=1S/C25H18O4/c26-22-15-5-1-2-6-16(15)23(27)24-18(22)12-25(29-24)21-14-10-9-13(11-14)20(21)17-7-3-4-8-19(17)28-25/h1-10,13-14,20-21H,11-12H2/t13-,14+,20+,21+,25-/m0/s1
InChIKeyJOUPXTDECORHJX-PQOCMYPQSA-N
MW382.42 g/mol
LogP4.43
Rot. Bonds

About (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione

(1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione (PubChem CID 24755279) has the molecular formula C25H18O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione.

Molecular Properties

Compound Name(1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione
PubChem CID24755279
Molecular FormulaC25H18O4
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name(1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione
SMILESO=C1C2=C(O[C@]3(C2)Oc2ccccc2[C@@H]2[C@H]3[C@@H]3C=C[C@H]2C3)C(=O)c2ccccc21
InChIInChI=1S/C25H18O4/c26-22-15-5-1-2-6-16(15)23(27)24-18(22)12-25(29-24)21-14-10-9-13(11-14)20(21)17-7-3-4-8-19(17)28-25/h1-10,13-14,20-21H,11-12H2/t13-,14+,20+,21+,25-/m0/s1
InChIKeyJOUPXTDECORHJX-PQOCMYPQSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione?
The IUPAC name of (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione (CID 24755279) is (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione.
What is the SMILES notation for (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione?
The canonical SMILES for (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione is O=C1C2=C(O[C@]3(C2)Oc2ccccc2[C@@H]2[C@H]3[C@@H]3C=C[C@H]2C3)C(=O)c2ccccc21.
What is the InChIKey of (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione?
The InChIKey is JOUPXTDECORHJX-PQOCMYPQSA-N. The full InChI is InChI=1S/C25H18O4/c26-22-15-5-1-2-6-16(15)23(27)24-18(22)12-25(29-24)21-14-10-9-13(11-14)20(21)17-7-3-4-8-19(17)28-25/h1-10,13-14,20-21H,11-12H2/t13-,14+,20+,21+,25-/m0/s1.
What are the key properties of (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione?
(1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione has a molecular weight of 382.42 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,11'R,12'S)-spiro[3H-benzo[f][1]benzofuran-2,10'-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraene]-4,9-dione is sourced from PubChem (CID 24755279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).