disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate

C21H24ClNa2O7P — CID 10185410

IUPACdisodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
SMILESCOC1(c2ccc(Cl)c(OP(=O)([O-])[O-])c2)OOC12C1CCCC2C2=C(CCCC2)C1.[Na+].[Na+]
InChIInChI=1S/C21H26ClO7P.2Na/c1-26-21(15-9-10-18(22)19(12-15)27-30(23,24)25)20(28-29-21)14-6-4-8-17(20)16-7-3-2-5-13(16)11-14;;/h9-10,12,14,17H,2-8,11H2,1H3,(H2,23,24,25);;/q;2*+1/p-2
InChIKeySUDVDZUKVZNHSC-UHFFFAOYSA-L
MW500.82 g/mol
LogP-2.25
Rot. Bonds4

About disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate

disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate (PubChem CID 10185410) has the molecular formula C21H24ClNa2O7P and a molecular weight of 500.82 g/mol. Its IUPAC name is disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
PubChem CID10185410
Molecular FormulaC21H24ClNa2O7P
Molecular Weight500.82 g/mol
Exact Mass500.07
IUPAC Namedisodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
SMILESCOC1(c2ccc(Cl)c(OP(=O)([O-])[O-])c2)OOC12C1CCCC2C2=C(CCCC2)C1.[Na+].[Na+]
InChIInChI=1S/C21H26ClO7P.2Na/c1-26-21(15-9-10-18(22)19(12-15)27-30(23,24)25)20(28-29-21)14-6-4-8-17(20)16-7-3-2-5-13(16)11-14;;/h9-10,12,14,17H,2-8,11H2,1H3,(H2,23,24,25);;/q;2*+1/p-2
InChIKeySUDVDZUKVZNHSC-UHFFFAOYSA-L
XLogP-2.25
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.82
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
The IUPAC name of disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate (CID 10185410) is disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate.
What is the SMILES notation for disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
The canonical SMILES for disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate is COC1(c2ccc(Cl)c(OP(=O)([O-])[O-])c2)OOC12C1CCCC2C2=C(CCCC2)C1.[Na+].[Na+].
What is the InChIKey of disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
The InChIKey is SUDVDZUKVZNHSC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26ClO7P.2Na/c1-26-21(15-9-10-18(22)19(12-15)27-30(23,24)25)20(28-29-21)14-6-4-8-17(20)16-7-3-2-5-13(16)11-14;;/h9-10,12,14,17H,2-8,11H2,1H3,(H2,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate has a molecular weight of 500.82 g/mol, XLogP of -2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate is sourced from PubChem (CID 10185410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).