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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Related Compounds

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate
CID 161349163
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
CID 59593728
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
CID 163562388
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58264896
(5-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159173687
S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate
CID 88558618

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).