4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane

C20H28O2 — CID 150925830

IUPAC4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane
SMILESC1C2CC3CC1CC(C14OOC15CC1CC(CC4C1)C5)(C2)C3
InChIInChI=1S/C20H28O2/c1-12-2-14-3-13(1)8-18(7-12,9-14)20-17-5-15-4-16(6-17)11-19(20,10-15)21-22-20/h12-17H,1-11H2
InChIKeyLEZPRNHGZUKBNE-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.48
Rot. Bonds1

About 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane

4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane (PubChem CID 150925830) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane.

Molecular Properties

Compound Name4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane
PubChem CID150925830
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane
SMILESC1C2CC3CC1CC(C14OOC15CC1CC(CC4C1)C5)(C2)C3
InChIInChI=1S/C20H28O2/c1-12-2-14-3-13(1)8-18(7-12,9-14)20-17-5-15-4-16(6-17)11-19(20,10-15)21-22-20/h12-17H,1-11H2
InChIKeyLEZPRNHGZUKBNE-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-2,2-dimethyladamantane
CID 151845126
azane;1,2,2-trimethyladamantane;dihydrate
CID 174964765
(1,2-dicyclohexyl-2-adamantyl)stibane
CID 173183806
4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
CID 67520649
(2,2-dihydroxy-1-adamantyl) formate
CID 91606280
2-(1-adamantyl)-2-ethynyl-1,3-dithiolane
CID 86254771
2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid
CID 18463305
1-(1-adamantyl)-2-methylcyclopropan-1-amine
CID 79332665
5-(1-adamantyl)adamantan-2-ol
CID 68898703
2,2-diethyladamantan-1-ol
CID 22670607
4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol
CID 67506275
bicyclo[1.1.1]pentane;cyclobutane;cycloheptane;cyclohexane;cyclopentane;cyclopropane
CID 162048501

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane?
The IUPAC name of 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane (CID 150925830) is 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane.
What is the SMILES notation for 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane?
The canonical SMILES for 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane is C1C2CC3CC1CC(C14OOC15CC1CC(CC4C1)C5)(C2)C3.
What is the InChIKey of 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane?
The InChIKey is LEZPRNHGZUKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-2-14-3-13(1)8-18(7-12,9-14)20-17-5-15-4-16(6-17)11-19(20,10-15)21-22-20/h12-17H,1-11H2.
What are the key properties of 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane?
4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane has a molecular weight of 300.44 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane is sourced from PubChem (CID 150925830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).