2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C27H50O3Sn — CID 70873423

IUPAC2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCCC[Sn](/C=C/C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)(CCCC)CCCC
InChIInChI=1S/C15H23O3.3C4H9.Sn/c1-7-15(16)10(2)8-14(9-13(15,5)6)17-11(3)12(4)18-14;3*1-3-4-2;/h1,7-8,11-12,16H,9H2,2-6H3;3*1,3-4H2,2H3;
InChIKeyYIICKAAEBOTEPA-UHFFFAOYSA-N
MW541.41 g/mol
LogP7.56
Rot. Bonds11

About 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol

2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 70873423) has the molecular formula C27H50O3Sn and a molecular weight of 541.41 g/mol. Its IUPAC name is 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID70873423
Molecular FormulaC27H50O3Sn
Molecular Weight541.41 g/mol
Exact Mass542.28
IUPAC Name2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCCC[Sn](/C=C/C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)(CCCC)CCCC
InChIInChI=1S/C15H23O3.3C4H9.Sn/c1-7-15(16)10(2)8-14(9-13(15,5)6)17-11(3)12(4)18-14;3*1-3-4-2;/h1,7-8,11-12,16H,9H2,2-6H3;3*1,3-4H2,2H3;
InChIKeyYIICKAAEBOTEPA-UHFFFAOYSA-N
XLogP7.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 70873423) is 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CCCC[Sn](/C=C/C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)(CCCC)CCCC.
What is the InChIKey of 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is YIICKAAEBOTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O3.3C4H9.Sn/c1-7-15(16)10(2)8-14(9-13(15,5)6)17-11(3)12(4)18-14;3*1-3-4-2;/h1,7-8,11-12,16H,9H2,2-6H3;3*1,3-4H2,2H3;.
What are the key properties of 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 541.41 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,9,9-pentamethyl-8-[(E)-2-tributylstannylethenyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 70873423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).