[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate

C28H31O8P-2 — CID 23391599

IUPAC[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate
SMILESO=P([O-])([O-])Oc1cccc(C2(OCCOc3ccccc3)OOC23C2CCCC3C3=C(CCCC3)C2)c1
InChIInChI=1S/C28H33O8P/c29-37(30,31)34-24-13-6-10-22(19-24)28(33-17-16-32-23-11-2-1-3-12-23)27(35-36-28)21-9-7-15-26(27)25-14-5-4-8-20(25)18-21/h1-3,6,10-13,19,21,26H,4-5,7-9,14-18H2,(H2,29,30,31)/p-2
InChIKeyQYMZYRHDCASJMF-UHFFFAOYSA-L
MW526.52 g/mol
LogP4.53
Rot. Bonds8

About [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate

[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate (PubChem CID 23391599) has the molecular formula C28H31O8P-2 and a molecular weight of 526.52 g/mol. Its IUPAC name is [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate.

Molecular Properties

Compound Name[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate
PubChem CID23391599
Molecular FormulaC28H31O8P-2
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate
SMILESO=P([O-])([O-])Oc1cccc(C2(OCCOc3ccccc3)OOC23C2CCCC3C3=C(CCCC3)C2)c1
InChIInChI=1S/C28H33O8P/c29-37(30,31)34-24-13-6-10-22(19-24)28(33-17-16-32-23-11-2-1-3-12-23)27(35-36-28)21-9-7-15-26(27)25-14-5-4-8-20(25)18-21/h1-3,6,10-13,19,21,26H,4-5,7-9,14-18H2,(H2,29,30,31)/p-2
InChIKeyQYMZYRHDCASJMF-UHFFFAOYSA-L
XLogP4.53
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate?
The IUPAC name of [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate (CID 23391599) is [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate.
What is the SMILES notation for [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate?
The canonical SMILES for [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate is O=P([O-])([O-])Oc1cccc(C2(OCCOc3ccccc3)OOC23C2CCCC3C3=C(CCCC3)C2)c1.
What is the InChIKey of [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate?
The InChIKey is QYMZYRHDCASJMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33O8P/c29-37(30,31)34-24-13-6-10-22(19-24)28(33-17-16-32-23-11-2-1-3-12-23)27(35-36-28)21-9-7-15-26(27)25-14-5-4-8-20(25)18-21/h1-3,6,10-13,19,21,26H,4-5,7-9,14-18H2,(H2,29,30,31)/p-2.
What are the key properties of [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate?
[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate has a molecular weight of 526.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate is sourced from PubChem (CID 23391599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).