1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol

C27H48O3Sn — CID 70873350

IUPAC1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol
SMILESCCCC[Sn](/C=C/C1(O)C(C)=CC2(OC(C)C(C)O2)C2CC21C)(CCCC)CCCC
InChIInChI=1S/C15H21O3.3C4H9.Sn/c1-6-14(16)9(2)7-15(12-8-13(12,14)5)17-10(3)11(4)18-15;3*1-3-4-2;/h1,6-7,10-12,16H,8H2,2-5H3;3*1,3-4H2,2H3;
InChIKeyPVYVZMZAAQCVLX-UHFFFAOYSA-N
MW539.39 g/mol
LogP7.17
Rot. Bonds11

About 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol

1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol (PubChem CID 70873350) has the molecular formula C27H48O3Sn and a molecular weight of 539.39 g/mol. Its IUPAC name is 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol.

Molecular Properties

Compound Name1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol
PubChem CID70873350
Molecular FormulaC27H48O3Sn
Molecular Weight539.39 g/mol
Exact Mass540.26
IUPAC Name1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol
SMILESCCCC[Sn](/C=C/C1(O)C(C)=CC2(OC(C)C(C)O2)C2CC21C)(CCCC)CCCC
InChIInChI=1S/C15H21O3.3C4H9.Sn/c1-6-14(16)9(2)7-15(12-8-13(12,14)5)17-10(3)11(4)18-15;3*1-3-4-2;/h1,6-7,10-12,16H,8H2,2-5H3;3*1,3-4H2,2H3;
InChIKeyPVYVZMZAAQCVLX-UHFFFAOYSA-N
XLogP7.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol?
The IUPAC name of 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol (CID 70873350) is 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol.
What is the SMILES notation for 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol?
The canonical SMILES for 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol is CCCC[Sn](/C=C/C1(O)C(C)=CC2(OC(C)C(C)O2)C2CC21C)(CCCC)CCCC.
What is the InChIKey of 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol?
The InChIKey is PVYVZMZAAQCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O3.3C4H9.Sn/c1-6-14(16)9(2)7-15(12-8-13(12,14)5)17-10(3)11(4)18-15;3*1-3-4-2;/h1,6-7,10-12,16H,8H2,2-5H3;3*1,3-4H2,2H3;.
What are the key properties of 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol?
1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol has a molecular weight of 539.39 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',4,5-tetramethyl-2'-[(E)-2-tributylstannylethenyl]spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-3-ene]-2'-ol is sourced from PubChem (CID 70873350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).