[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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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).