[3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate

C18H23O5P — CID 56625622

IUPAC[3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate
SMILESCOOP(=O)(O)Oc1cccc(C=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C18H23O5P/c1-21-23-24(19,20)22-17-4-2-3-12(10-17)11-18-15-6-13-5-14(8-15)9-16(18)7-13/h2-4,10-11,13-16H,5-9H2,1H3,(H,19,20)/b18-11-
InChIKeyAHRMESPGRSIGIE-WQRHYEAKSA-N
MW350.35 g/mol
LogP4.58
Rot. Bonds5

About [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate

[3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate (PubChem CID 56625622) has the molecular formula C18H23O5P and a molecular weight of 350.35 g/mol. Its IUPAC name is [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate.

Molecular Properties

Compound Name[3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate
PubChem CID56625622
Molecular FormulaC18H23O5P
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name[3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate
SMILESCOOP(=O)(O)Oc1cccc(C=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C18H23O5P/c1-21-23-24(19,20)22-17-4-2-3-12(10-17)11-18-15-6-13-5-14(8-15)9-16(18)7-13/h2-4,10-11,13-16H,5-9H2,1H3,(H,19,20)/b18-11-
InChIKeyAHRMESPGRSIGIE-WQRHYEAKSA-N
XLogP4.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate?
The IUPAC name of [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate (CID 56625622) is [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate.
What is the SMILES notation for [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate?
The canonical SMILES for [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate is COOP(=O)(O)Oc1cccc(C=C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate?
The InChIKey is AHRMESPGRSIGIE-WQRHYEAKSA-N. The full InChI is InChI=1S/C18H23O5P/c1-21-23-24(19,20)22-17-4-2-3-12(10-17)11-18-15-6-13-5-14(8-15)9-16(18)7-13/h2-4,10-11,13-16H,5-9H2,1H3,(H,19,20)/b18-11-.
What are the key properties of [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate?
[3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate has a molecular weight of 350.35 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-adamantylidenemethyl)phenyl] methoxy hydrogen phosphate is sourced from PubChem (CID 56625622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).