1-adamantyl dihydrogen phosphate;oxetane

C16H29O6P — CID 66838482

IUPAC1-adamantyl dihydrogen phosphate;oxetane
SMILESC1COC1.C1COC1.O=P(O)(O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17O4P.2C3H6O/c11-15(12,13)14-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-2-4-3-1/h7-9H,1-6H2,(H2,11,12,13);2*1-3H2
InChIKeyXPIBYYLZAIXWFO-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.88
Rot. Bonds2

About 1-adamantyl dihydrogen phosphate;oxetane

1-adamantyl dihydrogen phosphate;oxetane (PubChem CID 66838482) has the molecular formula C16H29O6P and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-adamantyl dihydrogen phosphate;oxetane.

Molecular Properties

Compound Name1-adamantyl dihydrogen phosphate;oxetane
PubChem CID66838482
Molecular FormulaC16H29O6P
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Name1-adamantyl dihydrogen phosphate;oxetane
SMILESC1COC1.C1COC1.O=P(O)(O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17O4P.2C3H6O/c11-15(12,13)14-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-2-4-3-1/h7-9H,1-6H2,(H2,11,12,13);2*1-3H2
InChIKeyXPIBYYLZAIXWFO-UHFFFAOYSA-N
XLogP2.88
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-adamantyloxy(oxido)phosphoryl]formate
CID 91929075
[1-adamantyloxy(chloro)phosphoryl] hypochlorite
CID 174641384
sodium 1-adamantyloxy(methoxycarbonyl)phosphinate
CID 23699004
1-[ethenyl(methoxy)phosphoryl]oxyadamantane
CID 172839250
1-adamantyl amino carbonate
CID 69008372
N-(1-adamantyloxy)acetamide
CID 87737951
oxirane;phosphono dihydrogen phosphate
CID 88636604
1-adamantyl N-[2-(1-adamantyloxycarbonylamino)cyclohexyl]carbamate
CID 171722179
[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate
CID 141236154
1-methoxyadamantane
CID 584854
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2,2-difluoroacetate
CID 58225853

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl dihydrogen phosphate;oxetane?
The IUPAC name of 1-adamantyl dihydrogen phosphate;oxetane (CID 66838482) is 1-adamantyl dihydrogen phosphate;oxetane.
What is the SMILES notation for 1-adamantyl dihydrogen phosphate;oxetane?
The canonical SMILES for 1-adamantyl dihydrogen phosphate;oxetane is C1COC1.C1COC1.O=P(O)(O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl dihydrogen phosphate;oxetane?
The InChIKey is XPIBYYLZAIXWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4P.2C3H6O/c11-15(12,13)14-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-2-4-3-1/h7-9H,1-6H2,(H2,11,12,13);2*1-3H2.
What are the key properties of 1-adamantyl dihydrogen phosphate;oxetane?
1-adamantyl dihydrogen phosphate;oxetane has a molecular weight of 348.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl dihydrogen phosphate;oxetane is sourced from PubChem (CID 66838482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).