disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate

C24H31Na2O7P — CID 10458924

IUPACdisodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
SMILESCCCC1C2=C(CCCC2)C2CCCC1C21OOC1(OC)c1cccc(OP(=O)([O-])[O-])c1.[Na+].[Na+]
InChIInChI=1S/C24H33O7P.2Na/c1-3-8-19-18-11-4-5-12-20(18)22-14-7-13-21(19)23(22)24(28-2,31-30-23)16-9-6-10-17(15-16)29-32(25,26)27;;/h6,9-10,15,19,21-22H,3-5,7-8,11-14H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2
InChIKeyRFNJRLLFDPHVPU-UHFFFAOYSA-L
MW508.46 g/mol
LogP-1.88
Rot. Bonds6

About disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate

disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate (PubChem CID 10458924) has the molecular formula C24H31Na2O7P and a molecular weight of 508.46 g/mol. Its IUPAC name is disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
PubChem CID10458924
Molecular FormulaC24H31Na2O7P
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Namedisodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
SMILESCCCC1C2=C(CCCC2)C2CCCC1C21OOC1(OC)c1cccc(OP(=O)([O-])[O-])c1.[Na+].[Na+]
InChIInChI=1S/C24H33O7P.2Na/c1-3-8-19-18-11-4-5-12-20(18)22-14-7-13-21(19)23(22)24(28-2,31-30-23)16-9-6-10-17(15-16)29-32(25,26)27;;/h6,9-10,15,19,21-22H,3-5,7-8,11-14H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2
InChIKeyRFNJRLLFDPHVPU-UHFFFAOYSA-L
XLogP-1.88
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 5-1.88
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;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
The IUPAC name of disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate (CID 10458924) is disodium;[3-(3-methoxy-8'-propylspiro[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-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
The canonical SMILES for disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate is CCCC1C2=C(CCCC2)C2CCCC1C21OOC1(OC)c1cccc(OP(=O)([O-])[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
The InChIKey is RFNJRLLFDPHVPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H33O7P.2Na/c1-3-8-19-18-11-4-5-12-20(18)22-14-7-13-21(19)23(22)24(28-2,31-30-23)16-9-6-10-17(15-16)29-32(25,26)27;;/h6,9-10,15,19,21-22H,3-5,7-8,11-14H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate has a molecular weight of 508.46 g/mol, XLogP of -1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-(3-methoxy-8'-propylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate is sourced from PubChem (CID 10458924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).