ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

C26H46O4Sn — CID 138984479

IUPACethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCCCC[Sn](C=C1CO[C@H]2CC[C@@H]3[C@H](CC(=O)OCC)OC[C@]123)(CCCC)CCCC
InChIInChI=1S/C14H19O4.3C4H9.Sn/c1-3-16-13(15)6-11-10-4-5-12-14(10,8-18-11)9(2)7-17-12;3*1-3-4-2;/h2,10-12H,3-8H2,1H3;3*1,3-4H2,2H3;/t10-,11+,12+,14-;;;;/m1..../s1
InChIKeyLIQNCQWGWZSYRK-BIFQAXGFSA-N
MW541.36 g/mol
LogP6.45
Rot. Bonds13

About ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (PubChem CID 138984479) has the molecular formula C26H46O4Sn and a molecular weight of 541.36 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
PubChem CID138984479
Molecular FormulaC26H46O4Sn
Molecular Weight541.36 g/mol
Exact Mass542.24
IUPAC Nameethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCCCC[Sn](C=C1CO[C@H]2CC[C@@H]3[C@H](CC(=O)OCC)OC[C@]123)(CCCC)CCCC
InChIInChI=1S/C14H19O4.3C4H9.Sn/c1-3-16-13(15)6-11-10-4-5-12-14(10,8-18-11)9(2)7-17-12;3*1-3-4-2;/h2,10-12H,3-8H2,1H3;3*1,3-4H2,2H3;/t10-,11+,12+,14-;;;;/m1..../s1
InChIKeyLIQNCQWGWZSYRK-BIFQAXGFSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.36
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984488
[(1S,3aS,4S,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10851457
[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 11130226
dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate
CID 46188971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (CID 138984479) is ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is CCCC[Sn](C=C1CO[C@H]2CC[C@@H]3[C@H](CC(=O)OCC)OC[C@]123)(CCCC)CCCC.
What is the InChIKey of ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The InChIKey is LIQNCQWGWZSYRK-BIFQAXGFSA-N. The full InChI is InChI=1S/C14H19O4.3C4H9.Sn/c1-3-16-13(15)6-11-10-4-5-12-14(10,8-18-11)9(2)7-17-12;3*1-3-4-2;/h2,10-12H,3-8H2,1H3;3*1,3-4H2,2H3;/t10-,11+,12+,14-;;;;/m1..../s1.
What are the key properties of ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate has a molecular weight of 541.36 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is sourced from PubChem (CID 138984479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).