3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]

C21H26O3 — CID 167612934

IUPAC3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
SMILESC=Cc1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1C
InChIInChI=1S/C21H26O3/c1-4-16-5-6-17(7-13(16)2)21(22-3)20(23-24-21)18-9-14-8-15(11-18)12-19(20)10-14/h4-7,14-15,18-19H,1,8-12H2,2-3H3
InChIKeySDNMODIBSRXGHD-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.59
Rot. Bonds3

About 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]

3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] (PubChem CID 167612934) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
PubChem CID167612934
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
SMILESC=Cc1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1C
InChIInChI=1S/C21H26O3/c1-4-16-5-6-17(7-13(16)2)21(22-3)20(23-24-21)18-9-14-8-15(11-18)12-19(20)10-14/h4-7,14-15,18-19H,1,8-12H2,2-3H3
InChIKeySDNMODIBSRXGHD-UHFFFAOYSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] (CID 167612934) is 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] is C=Cc1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1C.
What is the InChIKey of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The InChIKey is SDNMODIBSRXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-16-5-6-17(7-13(16)2)21(22-3)20(23-24-21)18-9-14-8-15(11-18)12-19(20)10-14/h4-7,14-15,18-19H,1,8-12H2,2-3H3.
What are the key properties of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] has a molecular weight of 326.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 167612934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).