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

C28H31Na2O8P — CID 10348053

IUPACdisodium;[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.[Na+].[Na+]
InChIInChI=1S/C28H33O8P.2Na/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);;/q;2*+1/p-2
InChIKeyNORJZFMJOJPQLJ-UHFFFAOYSA-L
MW572.50 g/mol
LogP-1.46
Rot. Bonds8

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

disodium;[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate (PubChem CID 10348053) has the molecular formula C28H31Na2O8P and a molecular weight of 572.50 g/mol. Its IUPAC name is disodium;[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 Namedisodium;[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate
PubChem CID10348053
Molecular FormulaC28H31Na2O8P
Molecular Weight572.50 g/mol
Exact Mass572.16
IUPAC Namedisodium;[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.[Na+].[Na+]
InChIInChI=1S/C28H33O8P.2Na/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);;/q;2*+1/p-2
InChIKeyNORJZFMJOJPQLJ-UHFFFAOYSA-L
XLogP-1.46
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 5-1.46
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 disodium;[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 disodium;[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate (CID 10348053) is disodium;[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 disodium;[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 disodium;[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.[Na+].[Na+].
What is the InChIKey of disodium;[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 NORJZFMJOJPQLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33O8P.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;[3-[3-(2-phenoxyethoxy)spiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl]phenyl] phosphate?
disodium;[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 572.50 g/mol, XLogP of -1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[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 10348053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).