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

C21H25O9P-2 — CID 23391593

IUPAC[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate
SMILESO=C(O)CCCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H27O9P/c22-19(23)5-2-6-27-21(15-3-1-4-18(12-15)28-31(24,25)26)20(29-30-21)16-8-13-7-14(10-16)11-17(20)9-13/h1,3-4,12-14,16-17H,2,5-11H2,(H,22,23)(H2,24,25,26)/p-2
InChIKeyNXYPMGLWQZZOPP-UHFFFAOYSA-L
MW452.40 g/mol
LogP2.09
Rot. Bonds8

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

[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate (PubChem CID 23391593) has the molecular formula C21H25O9P-2 and a molecular weight of 452.40 g/mol. Its IUPAC name is [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate.

Molecular Properties

Compound Name[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate
PubChem CID23391593
Molecular FormulaC21H25O9P-2
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC Name[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate
SMILESO=C(O)CCCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H27O9P/c22-19(23)5-2-6-27-21(15-3-1-4-18(12-15)28-31(24,25)26)20(29-30-21)16-8-13-7-14(10-16)11-17(20)9-13/h1,3-4,12-14,16-17H,2,5-11H2,(H,22,23)(H2,24,25,26)/p-2
InChIKeyNXYPMGLWQZZOPP-UHFFFAOYSA-L
XLogP2.09
TPSA137.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate?
The IUPAC name of [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate (CID 23391593) is [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate.
What is the SMILES notation for [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate?
The canonical SMILES for [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate is O=C(O)CCCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate?
The InChIKey is NXYPMGLWQZZOPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27O9P/c22-19(23)5-2-6-27-21(15-3-1-4-18(12-15)28-31(24,25)26)20(29-30-21)16-8-13-7-14(10-16)11-17(20)9-13/h1,3-4,12-14,16-17H,2,5-11H2,(H,22,23)(H2,24,25,26)/p-2.
What are the key properties of [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate?
[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate has a molecular weight of 452.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate is sourced from PubChem (CID 23391593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).