3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]

C19H24O3 — CID 20816348

IUPAC3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]
SMILESCOC1(c2cccc(C)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H24O3/c1-12-4-3-5-15(6-12)19(20-2)18(21-22-19)16-8-13-7-14(10-16)11-17(18)9-13/h3-6,13-14,16-17H,7-11H2,1-2H3
InChIKeySLBAFGNLYLRGEH-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.95
Rot. Bonds2

About 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]

3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane] (PubChem CID 20816348) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]
PubChem CID20816348
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]
SMILESCOC1(c2cccc(C)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H24O3/c1-12-4-3-5-15(6-12)19(20-2)18(21-22-19)16-8-13-7-14(10-16)11-17(18)9-13/h3-6,13-14,16-17H,7-11H2,1-2H3
InChIKeySLBAFGNLYLRGEH-UHFFFAOYSA-N
XLogP3.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.95
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'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane] (CID 20816348) is 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane] is COC1(c2cccc(C)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]?
The InChIKey is SLBAFGNLYLRGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-12-4-3-5-15(6-12)19(20-2)18(21-22-19)16-8-13-7-14(10-16)11-17(18)9-13/h3-6,13-14,16-17H,7-11H2,1-2H3.
What are the key properties of 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane]?
3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 300.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 20816348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).