(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate

C20H16O8S — CID 129070822

IUPAC(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC1C(C(=O)Oc1ccc4sc(=O)oc4c1)C3C(=O)O2
InChIInChI=1S/C20H16O8S/c1-8(2)16(21)27-20-7-9-5-11(20)15(14(9)18(23)28-20)17(22)25-10-3-4-13-12(6-10)26-19(24)29-13/h3-4,6,9,11,14-15H,1,5,7H2,2H3
InChIKeyVPRVTHOZCJANGX-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.40
Rot. Bonds4

About (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate

(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate (PubChem CID 129070822) has the molecular formula C20H16O8S and a molecular weight of 416.41 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
PubChem CID129070822
Molecular FormulaC20H16O8S
Molecular Weight416.41 g/mol
Exact Mass416.06
IUPAC Name(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC1C(C(=O)Oc1ccc4sc(=O)oc4c1)C3C(=O)O2
InChIInChI=1S/C20H16O8S/c1-8(2)16(21)27-20-7-9-5-11(20)15(14(9)18(23)28-20)17(22)25-10-3-4-13-12(6-10)26-19(24)29-13/h3-4,6,9,11,14-15H,1,5,7H2,2H3
InChIKeyVPRVTHOZCJANGX-UHFFFAOYSA-N
XLogP2.40
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate (CID 129070822) is (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate is C=C(C)C(=O)OC12CC3CC1C(C(=O)Oc1ccc4sc(=O)oc4c1)C3C(=O)O2.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate?
The InChIKey is VPRVTHOZCJANGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8S/c1-8(2)16(21)27-20-7-9-5-11(20)15(14(9)18(23)28-20)17(22)25-10-3-4-13-12(6-10)26-19(24)29-13/h3-4,6,9,11,14-15H,1,5,7H2,2H3.
What are the key properties of (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate?
(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate is sourced from PubChem (CID 129070822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).