[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate

C18H22ClO7P — CID 11465426

IUPAC[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])OC1(c2ccc(Cl)c(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H22ClO7P/c1-23-18(12-2-3-15(19)16(9-12)24-27(20,21)22)17(25-26-18)13-5-10-4-11(7-13)8-14(17)6-10/h2-3,9-11,13-14H,4-8H2,1H3,(H2,20,21,22)/i1D3
InChIKeyMJKFUIJHEOXNCY-FIBGUPNXSA-N
MW419.81 g/mol
LogP3.77
Rot. Bonds5

About [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate

[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate (PubChem CID 11465426) has the molecular formula C18H22ClO7P and a molecular weight of 419.81 g/mol. Its IUPAC name is [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
PubChem CID11465426
Molecular FormulaC18H22ClO7P
Molecular Weight419.81 g/mol
Exact Mass419.10
IUPAC Name[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])OC1(c2ccc(Cl)c(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H22ClO7P/c1-23-18(12-2-3-15(19)16(9-12)24-27(20,21)22)17(25-26-18)13-5-10-4-11(7-13)8-14(17)6-10/h2-3,9-11,13-14H,4-8H2,1H3,(H2,20,21,22)/i1D3
InChIKeyMJKFUIJHEOXNCY-FIBGUPNXSA-N
XLogP3.77
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 53.77
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 [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate (CID 11465426) is [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate is [2H]C([2H])([2H])OC1(c2ccc(Cl)c(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
The InChIKey is MJKFUIJHEOXNCY-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H22ClO7P/c1-23-18(12-2-3-15(19)16(9-12)24-27(20,21)22)17(25-26-18)13-5-10-4-11(7-13)8-14(17)6-10/h2-3,9-11,13-14H,4-8H2,1H3,(H2,20,21,22)/i1D3.
What are the key properties of [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate?
[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate has a molecular weight of 419.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11465426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).