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

C19H24O4 — CID 11493411

IUPAC3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
SMILESCOc1cccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H24O4/c1-20-17-5-3-4-14(11-17)19(21-2)18(22-23-19)15-7-12-6-13(9-15)10-16(18)8-12/h3-5,11-13,15-16H,6-10H2,1-2H3
InChIKeyQZNGNSSFLSZGLF-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.65
Rot. Bonds3

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

3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane] (PubChem CID 11493411) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
PubChem CID11493411
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
SMILESCOc1cccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H24O4/c1-20-17-5-3-4-14(11-17)19(21-2)18(22-23-19)15-7-12-6-13(9-15)10-16(18)8-12/h3-5,11-13,15-16H,6-10H2,1-2H3
InChIKeyQZNGNSSFLSZGLF-UHFFFAOYSA-N
XLogP3.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
CID 167612934
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite
CID 89259318
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
CID 90193034
1-(3-methoxyphenyl)adamantane
CID 54036220
5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 22609689
1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
CID 173101126
[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
CID 91195605
tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane
CID 159784447
[5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate
CID 166057331
tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
CID 24943277
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'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane] (CID 11493411) is 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane] is COc1cccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]?
The InChIKey is QZNGNSSFLSZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-20-17-5-3-4-14(11-17)19(21-2)18(22-23-19)15-7-12-6-13(9-15)10-16(18)8-12/h3-5,11-13,15-16H,6-10H2,1-2H3.
What are the key properties of 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]?
3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 316.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 11493411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).