[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate

C33H25O7S+ — CID 163805094

IUPAC[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate
SMILESO=C(COc1ccc(Oc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1)O[C@@H]1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C33H25O7S/c34-29(39-31-26-17-25-30(38-26)32(31)40-33(25)35)18-36-19-9-11-20(12-10-19)37-21-13-15-22(16-14-21)41-27-7-3-1-5-23(27)24-6-2-4-8-28(24)41/h1-16,25-26,30-32H,17-18H2/q+1/t25?,26?,30?,31-,32?/m1/s1
InChIKeyNIIPVOSVLVZIKA-QZTDWGIFSA-N
MW565.62 g/mol
LogP6.53
Rot. Bonds7

About [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate

[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate (PubChem CID 163805094) has the molecular formula C33H25O7S+ and a molecular weight of 565.62 g/mol. Its IUPAC name is [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate.

Molecular Properties

Compound Name[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate
PubChem CID163805094
Molecular FormulaC33H25O7S+
Molecular Weight565.62 g/mol
Exact Mass565.13
IUPAC Name[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate
SMILESO=C(COc1ccc(Oc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1)O[C@@H]1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C33H25O7S/c34-29(39-31-26-17-25-30(38-26)32(31)40-33(25)35)18-36-19-9-11-20(12-10-19)37-21-13-15-22(16-14-21)41-27-7-3-1-5-23(27)24-6-2-4-8-28(24)41/h1-16,25-26,30-32H,17-18H2/q+1/t25?,26?,30?,31-,32?/m1/s1
InChIKeyNIIPVOSVLVZIKA-QZTDWGIFSA-N
XLogP6.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate 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 [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate?
The IUPAC name of [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate (CID 163805094) is [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate.
What is the SMILES notation for [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate?
The canonical SMILES for [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate is O=C(COc1ccc(Oc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1)O[C@@H]1C2CC3C(=O)OC1C3O2.
What is the InChIKey of [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate?
The InChIKey is NIIPVOSVLVZIKA-QZTDWGIFSA-N. The full InChI is InChI=1S/C33H25O7S/c34-29(39-31-26-17-25-30(38-26)32(31)40-33(25)35)18-36-19-9-11-20(12-10-19)37-21-13-15-22(16-14-21)41-27-7-3-1-5-23(27)24-6-2-4-8-28(24)41/h1-16,25-26,30-32H,17-18H2/q+1/t25?,26?,30?,31-,32?/m1/s1.
What are the key properties of [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate?
[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate has a molecular weight of 565.62 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate is sourced from PubChem (CID 163805094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).