4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate

C13H16O4SSn — CID 152788668

IUPAC4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate
SMILESC=C(C)C(=O)SCC(=O)OC1C2CC3[Sn]OC1C3C2
InChIInChI=1S/C13H16O4S.Sn/c1-7(2)13(16)18-6-10(14)17-12-9-4-3-8(5-9)11(12)15;/h3,8-9,11-12H,1,4-6H2,2H3;/q-1;+1
InChIKeySDJZTWGUDCRLAF-UHFFFAOYSA-N
MW387.05 g/mol
LogP1.58
Rot. Bonds4

About 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate

4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate (PubChem CID 152788668) has the molecular formula C13H16O4SSn and a molecular weight of 387.05 g/mol. Its IUPAC name is 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate.

Molecular Properties

Compound Name4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate
PubChem CID152788668
Molecular FormulaC13H16O4SSn
Molecular Weight387.05 g/mol
Exact Mass387.98
IUPAC Name4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate
SMILESC=C(C)C(=O)SCC(=O)OC1C2CC3[Sn]OC1C3C2
InChIInChI=1S/C13H16O4S.Sn/c1-7(2)13(16)18-6-10(14)17-12-9-4-3-8(5-9)11(12)15;/h3,8-9,11-12H,1,4-6H2,2H3;/q-1;+1
InChIKeySDJZTWGUDCRLAF-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.05
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate?
The IUPAC name of 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate (CID 152788668) is 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate.
What is the SMILES notation for 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate?
The canonical SMILES for 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate is C=C(C)C(=O)SCC(=O)OC1C2CC3[Sn]OC1C3C2.
What is the InChIKey of 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate?
The InChIKey is SDJZTWGUDCRLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S.Sn/c1-7(2)13(16)18-6-10(14)17-12-9-4-3-8(5-9)11(12)15;/h3,8-9,11-12H,1,4-6H2,2H3;/q-1;+1.
What are the key properties of 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate?
4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate has a molecular weight of 387.05 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-5λ2-stannatricyclo[4.2.1.03,7]nonan-2-yl 2-(2-methylprop-2-enoylsulfanyl)acetate is sourced from PubChem (CID 152788668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).