5-(1-adamantylmethyl)tetraoxane

C13H20O4 — CID 140549662

IUPAC5-(1-adamantylmethyl)tetraoxane
SMILESC1C2CC3CC1CC(CC1COOOO1)(C2)C3
InChIInChI=1S/C13H20O4/c1-9-2-11-3-10(1)5-13(4-9,6-11)7-12-8-14-16-17-15-12/h9-12H,1-8H2
InChIKeyAFUGPZRJPNACAX-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.79
Rot. Bonds2

About 5-(1-adamantylmethyl)tetraoxane

5-(1-adamantylmethyl)tetraoxane (PubChem CID 140549662) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-(1-adamantylmethyl)tetraoxane.

Molecular Properties

Compound Name5-(1-adamantylmethyl)tetraoxane
PubChem CID140549662
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name5-(1-adamantylmethyl)tetraoxane
SMILESC1C2CC3CC1CC(CC1COOOO1)(C2)C3
InChIInChI=1S/C13H20O4/c1-9-2-11-3-10(1)5-13(4-9,6-11)7-12-8-14-16-17-15-12/h9-12H,1-8H2
InChIKeyAFUGPZRJPNACAX-UHFFFAOYSA-N
XLogP2.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.79
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

2-(1-adamantylmethyl)oxirane
CID 54071713
5-[1-(1-adamantyl)ethyl]tetraoxane
CID 140549663
1-adamantylmethanol;hydrochloride
CID 141053946
[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methanol
CID 6974562
1-prop-2-enyladamantane
CID 10954060
2-(1-adamantylmethyl)prop-2-eneperoxoic acid
CID 140560272
1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane
CID 59584178
1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane
CID 102260769
(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 102162910
[4-(1-adamantylmethyl)-5-methylmorpholin-2-yl]methanol
CID 81212623
3-(1-adamantyl)propanenitrile
CID 3366901
1-(1-adamantyl)propan-2-ol
CID 5154050

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylmethyl)tetraoxane?
The IUPAC name of 5-(1-adamantylmethyl)tetraoxane (CID 140549662) is 5-(1-adamantylmethyl)tetraoxane.
What is the SMILES notation for 5-(1-adamantylmethyl)tetraoxane?
The canonical SMILES for 5-(1-adamantylmethyl)tetraoxane is C1C2CC3CC1CC(CC1COOOO1)(C2)C3.
What is the InChIKey of 5-(1-adamantylmethyl)tetraoxane?
The InChIKey is AFUGPZRJPNACAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-2-11-3-10(1)5-13(4-9,6-11)7-12-8-14-16-17-15-12/h9-12H,1-8H2.
What are the key properties of 5-(1-adamantylmethyl)tetraoxane?
5-(1-adamantylmethyl)tetraoxane has a molecular weight of 240.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethyl)tetraoxane is sourced from PubChem (CID 140549662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).