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

C21H26ClO7P — CID 10139219

IUPAC[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen 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)
InChIKeyWZXLGULTJBMYHF-UHFFFAOYSA-N
MW456.86 g/mol
LogP5.00
Rot. Bonds4

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

[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate (PubChem CID 10139219) has the molecular formula C21H26ClO7P and a molecular weight of 456.86 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] dihydrogen 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] dihydrogen phosphate
PubChem CID10139219
Molecular FormulaC21H26ClO7P
Molecular Weight456.86 g/mol
Exact Mass456.11
IUPAC Name[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen 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)
InChIKeyWZXLGULTJBMYHF-UHFFFAOYSA-N
XLogP5.00
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen 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] dihydrogen phosphate (CID 10139219) is [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen 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] dihydrogen 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] dihydrogen 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] dihydrogen phosphate?
The InChIKey is WZXLGULTJBMYHF-UHFFFAOYSA-N. 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).
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] dihydrogen phosphate?
[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate has a molecular weight of 456.86 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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] dihydrogen phosphate is sourced from PubChem (CID 10139219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).