[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite

C18H21IO3 — CID 89259318

IUPAC[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite
SMILESCC1(c2cccc(OI)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H21IO3/c1-17(13-3-2-4-16(10-13)20-19)18(22-21-17)14-6-11-5-12(8-14)9-15(18)7-11/h2-4,10-12,14-15H,5-9H2,1H3
InChIKeyIKTZELBAPLIRJR-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.79
Rot. Bonds2

About [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite

[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite (PubChem CID 89259318) has the molecular formula C18H21IO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite.

Molecular Properties

Compound Name[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite
PubChem CID89259318
Molecular FormulaC18H21IO3
Molecular Weight412.27 g/mol
Exact Mass412.05
IUPAC Name[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite
SMILESCC1(c2cccc(OI)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H21IO3/c1-17(13-3-2-4-16(10-13)20-19)18(22-21-17)14-6-11-5-12(8-14)9-15(18)7-11/h2-4,10-12,14-15H,5-9H2,1H3
InChIKeyIKTZELBAPLIRJR-UHFFFAOYSA-N
XLogP4.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
CID 87693083
3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
CID 11493411
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
3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol
CID 10567417
5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 22609689
[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
CID 91195605
[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 23391593
(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol
CID 59616435
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
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
[3-(2-amino-2-adamantyl)phenyl] nitrate
CID 138666509

Frequently Asked Questions

What is the IUPAC name of [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite?
The IUPAC name of [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite (CID 89259318) is [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite.
What is the SMILES notation for [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite?
The canonical SMILES for [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite is CC1(c2cccc(OI)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite?
The InChIKey is IKTZELBAPLIRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO3/c1-17(13-3-2-4-16(10-13)20-19)18(22-21-17)14-6-11-5-12(8-14)9-15(18)7-11/h2-4,10-12,14-15H,5-9H2,1H3.
What are the key properties of [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite?
[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite has a molecular weight of 412.27 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite is sourced from PubChem (CID 89259318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).