sodium 1-adamantyloxy(methoxycarbonyl)phosphinate

C12H18NaO5P — CID 23699004

IUPACsodium 1-adamantyloxy(methoxycarbonyl)phosphinate
SMILESCOC(=O)P(=O)([O-])OC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C12H19O5P.Na/c1-16-11(13)18(14,15)17-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyWXDSCXXENAZUJG-UHFFFAOYSA-M
MW296.24 g/mol
LogP-0.70
Rot. Bonds3

About sodium 1-adamantyloxy(methoxycarbonyl)phosphinate

sodium 1-adamantyloxy(methoxycarbonyl)phosphinate (PubChem CID 23699004) has the molecular formula C12H18NaO5P and a molecular weight of 296.24 g/mol. Its IUPAC name is sodium 1-adamantyloxy(methoxycarbonyl)phosphinate.

Molecular Properties

Compound Namesodium 1-adamantyloxy(methoxycarbonyl)phosphinate
PubChem CID23699004
Molecular FormulaC12H18NaO5P
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Namesodium 1-adamantyloxy(methoxycarbonyl)phosphinate
SMILESCOC(=O)P(=O)([O-])OC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C12H19O5P.Na/c1-16-11(13)18(14,15)17-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyWXDSCXXENAZUJG-UHFFFAOYSA-M
XLogP-0.70
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-adamantyloxy(oxido)phosphoryl]formate
CID 91929075
N-(1-adamantyloxy)acetamide
CID 87737951
1-[ethenyl(methoxy)phosphoryl]oxyadamantane
CID 172839250
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl dihydrogen phosphate;oxetane
CID 66838482
[1-adamantyloxy(chloro)phosphoryl] hypochlorite
CID 174641384
1-methoxyadamantane
CID 584854
1-adamantyl amino carbonate
CID 69008372
methyl (3-nitro-1-adamantyl) carbonate
CID 22463558
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352

Frequently Asked Questions

What is the IUPAC name of sodium 1-adamantyloxy(methoxycarbonyl)phosphinate?
The IUPAC name of sodium 1-adamantyloxy(methoxycarbonyl)phosphinate (CID 23699004) is sodium 1-adamantyloxy(methoxycarbonyl)phosphinate.
What is the SMILES notation for sodium 1-adamantyloxy(methoxycarbonyl)phosphinate?
The canonical SMILES for sodium 1-adamantyloxy(methoxycarbonyl)phosphinate is COC(=O)P(=O)([O-])OC12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 1-adamantyloxy(methoxycarbonyl)phosphinate?
The InChIKey is WXDSCXXENAZUJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19O5P.Na/c1-16-11(13)18(14,15)17-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 1-adamantyloxy(methoxycarbonyl)phosphinate?
sodium 1-adamantyloxy(methoxycarbonyl)phosphinate has a molecular weight of 296.24 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-adamantyloxy(methoxycarbonyl)phosphinate is sourced from PubChem (CID 23699004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).