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

C28H33O8P — CID 10348054

IUPAC[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] dihydrogen 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)
InChIKeyQYMZYRHDCASJMF-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.80
Rot. Bonds8

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

[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] dihydrogen phosphate (PubChem CID 10348054) has the molecular formula C28H33O8P and a molecular weight of 528.54 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] dihydrogen 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] dihydrogen phosphate
PubChem CID10348054
Molecular FormulaC28H33O8P
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] dihydrogen 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)
InChIKeyQYMZYRHDCASJMF-UHFFFAOYSA-N
XLogP5.80
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] dihydrogen 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] dihydrogen phosphate (CID 10348054) is [3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] dihydrogen 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] dihydrogen 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] dihydrogen 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] dihydrogen phosphate?
The InChIKey is QYMZYRHDCASJMF-UHFFFAOYSA-N. 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).
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] dihydrogen phosphate?
[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 528.54 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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] dihydrogen phosphate is sourced from PubChem (CID 10348054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).