2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol

C22H42O2Sn — CID 11070509

IUPAC2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
SMILESC=CC1CC2C([Sn](CCCC)(CCCC)CCCC)CCCC2(O)O1
InChIInChI=1S/C10H15O2.3C4H9.Sn/c1-2-9-7-8-5-3-4-6-10(8,11)12-9;3*1-3-4-2;/h2,5,8-9,11H,1,3-4,6-7H2;3*1,3-4H2,2H3;
InChIKeyNQTKXEXMEPRVKD-UHFFFAOYSA-N
MW457.29 g/mol
LogP6.67
Rot. Bonds11

About 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol

2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol (PubChem CID 11070509) has the molecular formula C22H42O2Sn and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol.

Molecular Properties

Compound Name2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
PubChem CID11070509
Molecular FormulaC22H42O2Sn
Molecular Weight457.29 g/mol
Exact Mass458.22
IUPAC Name2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
SMILESC=CC1CC2C([Sn](CCCC)(CCCC)CCCC)CCCC2(O)O1
InChIInChI=1S/C10H15O2.3C4H9.Sn/c1-2-9-7-8-5-3-4-6-10(8,11)12-9;3*1-3-4-2;/h2,5,8-9,11H,1,3-4,6-7H2;3*1,3-4H2,2H3;
InChIKeyNQTKXEXMEPRVKD-UHFFFAOYSA-N
XLogP6.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
The IUPAC name of 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol (CID 11070509) is 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol.
What is the SMILES notation for 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
The canonical SMILES for 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol is C=CC1CC2C([Sn](CCCC)(CCCC)CCCC)CCCC2(O)O1.
What is the InChIKey of 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
The InChIKey is NQTKXEXMEPRVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O2.3C4H9.Sn/c1-2-9-7-8-5-3-4-6-10(8,11)12-9;3*1-3-4-2;/h2,5,8-9,11H,1,3-4,6-7H2;3*1,3-4H2,2H3;.
What are the key properties of 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol has a molecular weight of 457.29 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol is sourced from PubChem (CID 11070509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).