(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate

C27H23O8S2+ — CID 173480656

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate
SMILESO=C(COc1ccc([SH+]2=C3C=CC=CC3C(=O)c3ccccc32)cc1)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C27H22O8S2/c28-23(34-25-19-13-22-26(33-19)27(25)35-37(22,30)31)14-32-15-9-11-16(12-10-15)36-20-7-3-1-5-17(20)24(29)18-6-2-4-8-21(18)36/h1-12,17,19,22,25-27H,13-14H2/p+1
InChIKeyBDCFFIKXBBIJFG-UHFFFAOYSA-O
MW539.61 g/mol
LogP2.12
Rot. Bonds5

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate (PubChem CID 173480656) has the molecular formula C27H23O8S2+ and a molecular weight of 539.61 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate
PubChem CID173480656
Molecular FormulaC27H23O8S2+
Molecular Weight539.61 g/mol
Exact Mass539.08
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate
SMILESO=C(COc1ccc([SH+]2=C3C=CC=CC3C(=O)c3ccccc32)cc1)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C27H22O8S2/c28-23(34-25-19-13-22-26(33-19)27(25)35-37(22,30)31)14-32-15-9-11-16(12-10-15)36-20-7-3-1-5-17(20)24(29)18-6-2-4-8-21(18)36/h1-12,17,19,22,25-27H,13-14H2/p+1
InChIKeyBDCFFIKXBBIJFG-UHFFFAOYSA-O
XLogP2.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate (CID 173480656) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate is O=C(COc1ccc([SH+]2=C3C=CC=CC3C(=O)c3ccccc32)cc1)OC1C2CC3C(O2)C1OS3(=O)=O.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate?
The InChIKey is BDCFFIKXBBIJFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22O8S2/c28-23(34-25-19-13-22-26(33-19)27(25)35-37(22,30)31)14-32-15-9-11-16(12-10-15)36-20-7-3-1-5-17(20)24(29)18-6-2-4-8-21(18)36/h1-12,17,19,22,25-27H,13-14H2/p+1.
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate has a molecular weight of 539.61 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxo-8aH-thioxanthen-10-yl)phenoxy]acetate is sourced from PubChem (CID 173480656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).