methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate

C8H10O7S — CID 90266714

IUPACmethyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCOC(=O)C12CC3OC1C(OS2(=O)=O)C3O
InChIInChI=1S/C8H10O7S/c1-13-7(10)8-2-3-4(9)5(6(8)14-3)15-16(8,11)12/h3-6,9H,2H2,1H3
InChIKeyDHBCWGFBRIWNED-UHFFFAOYSA-N
MW250.23 g/mol
LogP-1.84
Rot. Bonds1

About methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate

methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 90266714) has the molecular formula C8H10O7S and a molecular weight of 250.23 g/mol. Its IUPAC name is methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID90266714
Molecular FormulaC8H10O7S
Molecular Weight250.23 g/mol
Exact Mass250.01
IUPAC Namemethyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCOC(=O)C12CC3OC1C(OS2(=O)=O)C3O
InChIInChI=1S/C8H10O7S/c1-13-7(10)8-2-3-4(9)5(6(8)14-3)15-16(8,11)12/h3-6,9H,2H2,1H3
InChIKeyDHBCWGFBRIWNED-UHFFFAOYSA-N
XLogP-1.84
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 90266714) is methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate is COC(=O)C12CC3OC1C(OS2(=O)=O)C3O.
What is the InChIKey of methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is DHBCWGFBRIWNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S/c1-13-7(10)8-2-3-4(9)5(6(8)14-3)15-16(8,11)12/h3-6,9H,2H2,1H3.
What are the key properties of methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 250.23 g/mol, XLogP of -1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 90266714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).