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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Related Compounds

3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
CID 11493411
[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite
CID 89259318
[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
CID 91195605
3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol
CID 155021870
3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol
CID 139518922
tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
CID 24943277
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
CID 90193034
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
CID 161138507
tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate
CID 138666603
3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
CID 167612934
disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate
CID 140678470

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).