[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate

C19H22F3O7P — CID 91195605

IUPAC[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H22F3O7P/c20-17(21,22)10-26-19(13-2-1-3-16(9-13)27-30(23,24)25)18(28-29-19)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15H,4-8,10H2,(H2,23,24,25)
InChIKeyLRYQCYTUAWTAJI-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.05
Rot. Bonds5

About [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate

[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate (PubChem CID 91195605) has the molecular formula C19H22F3O7P and a molecular weight of 450.35 g/mol. Its IUPAC name is [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
PubChem CID91195605
Molecular FormulaC19H22F3O7P
Molecular Weight450.35 g/mol
Exact Mass450.11
IUPAC Name[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H22F3O7P/c20-17(21,22)10-26-19(13-2-1-3-16(9-13)27-30(23,24)25)18(28-29-19)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15H,4-8,10H2,(H2,23,24,25)
InChIKeyLRYQCYTUAWTAJI-UHFFFAOYSA-N
XLogP4.05
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate (CID 91195605) is [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
The InChIKey is LRYQCYTUAWTAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3O7P/c20-17(21,22)10-26-19(13-2-1-3-16(9-13)27-30(23,24)25)18(28-29-19)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15H,4-8,10H2,(H2,23,24,25).
What are the key properties of [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate has a molecular weight of 450.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 91195605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).