4-(1-adamantyl)dioxetane-3,3-diol

C12H18O4 — CID 153484930

IUPAC4-(1-adamantyl)dioxetane-3,3-diol
SMILESOC1(O)OOC1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O4/c13-12(14)10(15-16-12)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10,13-14H,1-6H2
InChIKeyNYZHGPYXPUMWDH-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.17
Rot. Bonds1

About 4-(1-adamantyl)dioxetane-3,3-diol

4-(1-adamantyl)dioxetane-3,3-diol (PubChem CID 153484930) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-(1-adamantyl)dioxetane-3,3-diol.

Molecular Properties

Compound Name4-(1-adamantyl)dioxetane-3,3-diol
PubChem CID153484930
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-(1-adamantyl)dioxetane-3,3-diol
SMILESOC1(O)OOC1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O4/c13-12(14)10(15-16-12)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10,13-14H,1-6H2
InChIKeyNYZHGPYXPUMWDH-UHFFFAOYSA-N
XLogP1.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

adamantan-1-ol;azane
CID 66728775
3-(1-adamantyl)dioxane
CID 87919766
1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane
CID 102260769
2-(1-adamantyl)aziridine
CID 118589870
CID 15129445
CID 15129445
1-(1-adamantyl)ethyl-trihydroxysilane
CID 69077254
bis(1-adamantyl)carbamodithioic acid
CID 87475777
1,2-bis(1-adamantyl)imidazolidine
CID 66808688
6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one
CID 15141438
(6R)-tricyclo[2.2.1.02,6]heptan-1-ol
CID 135045430
[2-(1-adamantyl)-5-methyl-1,3-dioxan-5-yl]methanol
CID 177083692
acetaldehyde;adamantan-1-ol
CID 175101814

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)dioxetane-3,3-diol?
The IUPAC name of 4-(1-adamantyl)dioxetane-3,3-diol (CID 153484930) is 4-(1-adamantyl)dioxetane-3,3-diol.
What is the SMILES notation for 4-(1-adamantyl)dioxetane-3,3-diol?
The canonical SMILES for 4-(1-adamantyl)dioxetane-3,3-diol is OC1(O)OOC1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)dioxetane-3,3-diol?
The InChIKey is NYZHGPYXPUMWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-12(14)10(15-16-12)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10,13-14H,1-6H2.
What are the key properties of 4-(1-adamantyl)dioxetane-3,3-diol?
4-(1-adamantyl)dioxetane-3,3-diol has a molecular weight of 226.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)dioxetane-3,3-diol is sourced from PubChem (CID 153484930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).