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

C20H26O3 — CID 54509811

IUPAC3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
SMILESCOC1(c2ccc(C)c(C)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H26O3/c1-12-4-5-16(6-13(12)2)20(21-3)19(22-23-20)17-8-14-7-15(10-17)11-18(19)9-14/h4-6,14-15,17-18H,7-11H2,1-3H3
InChIKeyYIHNRLZSRNJHAF-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.26
Rot. Bonds2

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

3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] (PubChem CID 54509811) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
PubChem CID54509811
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
SMILESCOC1(c2ccc(C)c(C)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H26O3/c1-12-4-5-16(6-13(12)2)20(21-3)19(22-23-20)17-8-14-7-15(10-17)11-18(19)9-14/h4-6,14-15,17-18H,7-11H2,1-3H3
InChIKeyYIHNRLZSRNJHAF-UHFFFAOYSA-N
XLogP4.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.26
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'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] (CID 54509811) is 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] is COC1(c2ccc(C)c(C)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The InChIKey is YIHNRLZSRNJHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12-4-5-16(6-13(12)2)20(21-3)19(22-23-20)17-8-14-7-15(10-17)11-18(19)9-14/h4-6,14-15,17-18H,7-11H2,1-3H3.
What are the key properties of 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] has a molecular weight of 314.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3,4-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 54509811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).