(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate

C13H18O6S — CID 58165517

IUPAC(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O
InChIInChI=1S/C13H18O6S/c1-6(2)11(14)17-9-8-10-13(5,19-20(8,15)16)7(3)12(9,4)18-10/h7-10H,1H2,2-5H3
InChIKeyPMMPFGIURCZFRR-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.77
Rot. Bonds2

About (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate

(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate (PubChem CID 58165517) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate
PubChem CID58165517
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O
InChIInChI=1S/C13H18O6S/c1-6(2)11(14)17-9-8-10-13(5,19-20(8,15)16)7(3)12(9,4)18-10/h7-10H,1H2,2-5H3
InChIKeyPMMPFGIURCZFRR-UHFFFAOYSA-N
XLogP0.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate (CID 58165517) is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O.
What is the InChIKey of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate?
The InChIKey is PMMPFGIURCZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-6(2)11(14)17-9-8-10-13(5,19-20(8,15)16)7(3)12(9,4)18-10/h7-10H,1H2,2-5H3.
What are the key properties of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate?
(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate has a molecular weight of 302.35 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58165517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).