spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione

C20H14O4 — CID 11186201

IUPACspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione
SMILESO=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1C(=O)CCC2
InChIInChI=1S/C20H14O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-2,4-5,8-11H,3,6-7H2
InChIKeyMULJGIPMHSPAJG-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.50
Rot. Bonds

About spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione

spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione (PubChem CID 11186201) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione.

Molecular Properties

Compound Namespiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione
PubChem CID11186201
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Namespiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione
SMILESO=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1C(=O)CCC2
InChIInChI=1S/C20H14O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-2,4-5,8-11H,3,6-7H2
InChIKeyMULJGIPMHSPAJG-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione with MolForge

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Related Compounds

8'-[(E)-but-2-enoxy]spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-5,6,7,8-tetrahydronaphthalene]-1'-one
CID 101086226
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
CID 10925545
CID 25135909
CID 25135909
3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 72771785
(4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 139583207
(4'S,4'aS,8'R,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 163065359
(1R,6S,7R,10S)-7,10-dihydroxyspiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
CID 51693578
CID 132937020
CID 132937020
(1S,11R,20R)-16,20-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3,5,7(23),9,13(22),14,16-heptaene-8,18-dione
CID 10067313
(4'aR,8'S,8'aR)-8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,7,8,8a-tetrahydronaphthalene]-1'-one
CID 53355962
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
2,3-dihydronaphthalene-1,4,5,8-tetrone
CID 521223

Frequently Asked Questions

What is the IUPAC name of spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione?
The IUPAC name of spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione (CID 11186201) is spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione.
What is the SMILES notation for spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione?
The canonical SMILES for spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione is O=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1C(=O)CCC2.
What is the InChIKey of spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione?
The InChIKey is MULJGIPMHSPAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-2,4-5,8-11H,3,6-7H2.
What are the key properties of spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione?
spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione has a molecular weight of 318.33 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione is sourced from PubChem (CID 11186201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).