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

C21H24ClO7P-2 — CID 23391613

IUPAC[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
InChIInChI=1S/C21H26ClO7P/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)/p-2
InChIKeyWZXLGULTJBMYHF-UHFFFAOYSA-L
MW454.84 g/mol
LogP3.74
Rot. Bonds4

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

[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate (PubChem CID 23391613) has the molecular formula C21H24ClO7P-2 and a molecular weight of 454.84 g/mol. Its IUPAC name is [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 Name[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate
PubChem CID23391613
Molecular FormulaC21H24ClO7P-2
Molecular Weight454.84 g/mol
Exact Mass454.10
IUPAC Name[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
InChIInChI=1S/C21H26ClO7P/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)/p-2
InChIKeyWZXLGULTJBMYHF-UHFFFAOYSA-L
XLogP3.74
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.74
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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 [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate (CID 23391613) is [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 [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 [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.
What is the InChIKey of [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 WZXLGULTJBMYHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26ClO7P/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)/p-2.
What are the key properties of [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] phosphate?
[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 454.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 23391613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).