(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate

C11H10O7S2 — CID 138520071

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate
SMILESCC(CS)C(=O)OCOc1c2c3oc1cc3S(=O)(=O)O2
InChIInChI=1S/C11H10O7S2/c1-5(3-19)11(12)16-4-15-8-6-2-7-9(17-6)10(8)18-20(7,13)14/h2,5,19H,3-4H2,1H3
InChIKeyHQEVIHHSKNTOFQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.40
Rot. Bonds5

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate (PubChem CID 138520071) has the molecular formula C11H10O7S2 and a molecular weight of 318.33 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate
PubChem CID138520071
Molecular FormulaC11H10O7S2
Molecular Weight318.33 g/mol
Exact Mass317.99
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate
SMILESCC(CS)C(=O)OCOc1c2c3oc1cc3S(=O)(=O)O2
InChIInChI=1S/C11H10O7S2/c1-5(3-19)11(12)16-4-15-8-6-2-7-9(17-6)10(8)18-20(7,13)14/h2,5,19H,3-4H2,1H3
InChIKeyHQEVIHHSKNTOFQ-UHFFFAOYSA-N
XLogP1.40
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate (CID 138520071) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate is CC(CS)C(=O)OCOc1c2c3oc1cc3S(=O)(=O)O2.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate?
The InChIKey is HQEVIHHSKNTOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7S2/c1-5(3-19)11(12)16-4-15-8-6-2-7-9(17-6)10(8)18-20(7,13)14/h2,5,19H,3-4H2,1H3.
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate has a molecular weight of 318.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 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]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 138520071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).