3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol

C19H24O4 — CID 10567417

IUPAC3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol
SMILESCCOC1(c2cccc(O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H24O4/c1-2-21-19(14-4-3-5-17(20)11-14)18(22-23-19)15-7-12-6-13(9-15)10-16(18)8-12/h3-5,11-13,15-16,20H,2,6-10H2,1H3
InChIKeyYQMBDGLBAGWWDT-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.74
Rot. Bonds3

About 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol

3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol (PubChem CID 10567417) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol.

Molecular Properties

Compound Name3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol
PubChem CID10567417
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol
SMILESCCOC1(c2cccc(O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H24O4/c1-2-21-19(14-4-3-5-17(20)11-14)18(22-23-19)15-7-12-6-13(9-15)10-16(18)8-12/h3-5,11-13,15-16,20H,2,6-10H2,1H3
InChIKeyYQMBDGLBAGWWDT-UHFFFAOYSA-N
XLogP3.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol?
The IUPAC name of 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol (CID 10567417) is 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol.
What is the SMILES notation for 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol?
The canonical SMILES for 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol is CCOC1(c2cccc(O)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol?
The InChIKey is YQMBDGLBAGWWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-2-21-19(14-4-3-5-17(20)11-14)18(22-23-19)15-7-12-6-13(9-15)10-16(18)8-12/h3-5,11-13,15-16,20H,2,6-10H2,1H3.
What are the key properties of 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol?
3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol has a molecular weight of 316.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol is sourced from PubChem (CID 10567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).