[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate

C25H44O6Sn — CID 14214924

IUPAC[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESCCCC[Sn](/C=C1\CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]12)(CCCC)CCCC
InChIInChI=1S/C13H17O6.3C4H9.Sn/c1-7-5-17-13-10(7)4-11(18-9(3)15)12(19-13)6-16-8(2)14;3*1-3-4-2;/h1,10-13H,4-6H2,2-3H3;3*1,3-4H2,2H3;/t10-,11-,12+,13-;;;;/m0..../s1
InChIKeyWRAXODFOPIBWQL-NKXLSOAQSA-N
MW559.33 g/mol
LogP5.56
Rot. Bonds13

About [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate

[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate (PubChem CID 14214924) has the molecular formula C25H44O6Sn and a molecular weight of 559.33 g/mol. Its IUPAC name is [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
PubChem CID14214924
Molecular FormulaC25H44O6Sn
Molecular Weight559.33 g/mol
Exact Mass560.22
IUPAC Name[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESCCCC[Sn](/C=C1\CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]12)(CCCC)CCCC
InChIInChI=1S/C13H17O6.3C4H9.Sn/c1-7-5-17-13-10(7)4-11(18-9(3)15)12(19-13)6-16-8(2)14;3*1-3-4-2;/h1,10-13H,4-6H2,2-3H3;3*1,3-4H2,2H3;/t10-,11-,12+,13-;;;;/m0..../s1
InChIKeyWRAXODFOPIBWQL-NKXLSOAQSA-N
XLogP5.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.33
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The IUPAC name of [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate (CID 14214924) is [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The canonical SMILES for [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate is CCCC[Sn](/C=C1\CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]12)(CCCC)CCCC.
What is the InChIKey of [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The InChIKey is WRAXODFOPIBWQL-NKXLSOAQSA-N. The full InChI is InChI=1S/C13H17O6.3C4H9.Sn/c1-7-5-17-13-10(7)4-11(18-9(3)15)12(19-13)6-16-8(2)14;3*1-3-4-2;/h1,10-13H,4-6H2,2-3H3;3*1,3-4H2,2H3;/t10-,11-,12+,13-;;;;/m0..../s1.
What are the key properties of [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate has a molecular weight of 559.33 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate is sourced from PubChem (CID 14214924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).