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

C21H27Na2O7P — CID 159375737

IUPACdisodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate
SMILESCOC1(c2cccc(OP(=O)([O-])O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.[H-].[Na+].[Na+]
InChIInChI=1S/C21H27O7P.2Na.H/c1-25-21(16-8-4-9-17(13-16)26-29(22,23)24)20(27-28-21)15-7-5-11-19(20)18-10-3-2-6-14(18)12-15;;;/h4,8-9,13,15,19H,2-3,5-7,10-12H2,1H3,(H2,22,23,24);;;/q;2*+1;-1/p-1
InChIKeyZYSZJAUXPBVDJJ-UHFFFAOYSA-M
MW468.39 g/mol
LogP-2.16
Rot. Bonds4

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

disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate (PubChem CID 159375737) has the molecular formula C21H27Na2O7P and a molecular weight of 468.39 g/mol. Its IUPAC name is disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namedisodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate
PubChem CID159375737
Molecular FormulaC21H27Na2O7P
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Namedisodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate
SMILESCOC1(c2cccc(OP(=O)([O-])O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.[H-].[Na+].[Na+]
InChIInChI=1S/C21H27O7P.2Na.H/c1-25-21(16-8-4-9-17(13-16)26-29(22,23)24)20(27-28-21)15-7-5-11-19(20)18-10-3-2-6-14(18)12-15;;;/h4,8-9,13,15,19H,2-3,5-7,10-12H2,1H3,(H2,22,23,24);;;/q;2*+1;-1/p-1
InChIKeyZYSZJAUXPBVDJJ-UHFFFAOYSA-M
XLogP-2.16
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate?
The IUPAC name of disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate (CID 159375737) is disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate?
The canonical SMILES for disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate is COC1(c2cccc(OP(=O)([O-])O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate?
The InChIKey is ZYSZJAUXPBVDJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27O7P.2Na.H/c1-25-21(16-8-4-9-17(13-16)26-29(22,23)24)20(27-28-21)15-7-5-11-19(20)18-10-3-2-6-14(18)12-15;;;/h4,8-9,13,15,19H,2-3,5-7,10-12H2,1H3,(H2,22,23,24);;;/q;2*+1;-1/p-1.
What are the key properties of disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate?
disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate has a molecular weight of 468.39 g/mol, XLogP of -2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 159375737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).