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

C24H22O4 — CID 101086226

IUPAC8'-[(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
SMILESC/C=C/COC1CCCC2=C1C(=O)C=CC21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C24H22O4/c1-2-3-15-26-19-10-6-9-17-23(19)18(25)13-14-24(17)27-20-11-4-7-16-8-5-12-21(28-24)22(16)20/h2-5,7-8,11-14,19H,6,9-10,15H2,1H3/b3-2+
InChIKeyBZIVLGQLZLAPNF-NSCUHMNNSA-N
MW374.44 g/mol
LogP4.89
Rot. Bonds3

About 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

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 (PubChem CID 101086226) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8'-[(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
PubChem CID101086226
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name8'-[(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
SMILESC/C=C/COC1CCCC2=C1C(=O)C=CC21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C24H22O4/c1-2-3-15-26-19-10-6-9-17-23(19)18(25)13-14-24(17)27-20-11-4-7-16-8-5-12-21(28-24)22(16)20/h2-5,7-8,11-14,19H,6,9-10,15H2,1H3/b3-2+
InChIKeyBZIVLGQLZLAPNF-NSCUHMNNSA-N
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/COC1CCCC2=C1C(=O)C=CC21Oc2cccc3cccc(c23)O1.
What is the InChIKey of 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?
The InChIKey is BZIVLGQLZLAPNF-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H22O4/c1-2-3-15-26-19-10-6-9-17-23(19)18(25)13-14-24(17)27-20-11-4-7-16-8-5-12-21(28-24)22(16)20/h2-5,7-8,11-14,19H,6,9-10,15H2,1H3/b3-2+.
What are the key properties of 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?
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 has a molecular weight of 374.44 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101086226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).