[(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane

C21H40O3Sn — CID 11155375

IUPAC[(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@@H](C)O1
InChIInChI=1S/C9H13O3.3C4H9.Sn/c1-6-8-7(4-5-10-6)11-9(2,3)12-8;3*1-3-4-2;/h4,6-8H,1-3H3;3*1,3-4H2,2H3;/t6-,7+,8-;;;;/m1..../s1
InChIKeyZSPOYRMZVZBBNX-KERRJYRDSA-N
MW459.26 g/mol
LogP6.20
Rot. Bonds10

About [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane

[(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane (PubChem CID 11155375) has the molecular formula C21H40O3Sn and a molecular weight of 459.26 g/mol. Its IUPAC name is [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane.

Molecular Properties

Compound Name[(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane
PubChem CID11155375
Molecular FormulaC21H40O3Sn
Molecular Weight459.26 g/mol
Exact Mass460.20
IUPAC Name[(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@@H](C)O1
InChIInChI=1S/C9H13O3.3C4H9.Sn/c1-6-8-7(4-5-10-6)11-9(2,3)12-8;3*1-3-4-2;/h4,6-8H,1-3H3;3*1,3-4H2,2H3;/t6-,7+,8-;;;;/m1..../s1
InChIKeyZSPOYRMZVZBBNX-KERRJYRDSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.26
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane?
The IUPAC name of [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane (CID 11155375) is [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane.
What is the SMILES notation for [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane?
The canonical SMILES for [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@@H](C)O1.
What is the InChIKey of [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane?
The InChIKey is ZSPOYRMZVZBBNX-KERRJYRDSA-N. The full InChI is InChI=1S/C9H13O3.3C4H9.Sn/c1-6-8-7(4-5-10-6)11-9(2,3)12-8;3*1-3-4-2;/h4,6-8H,1-3H3;3*1,3-4H2,2H3;/t6-,7+,8-;;;;/m1..../s1.
What are the key properties of [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane?
[(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane has a molecular weight of 459.26 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-2,2,4-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-tributylstannane is sourced from PubChem (CID 11155375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).