(3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

C28H56O4SiSn — CID 11135785

IUPAC(3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESCCCC[Sn](/C=C1/[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O)(CCCC)CCCC
InChIInChI=1S/C16H29O4Si.3C4H9.Sn/c1-10-11(17)9-12(20-21(7,8)15(2,3)4)14-13(10)18-16(5,6)19-14;3*1-3-4-2;/h1,11-14,17H,9H2,2-8H3;3*1,3-4H2,2H3;/t11-,12-,13+,14-;;;;/m0..../s1
InChIKeyGFLHGOFSTCFXFL-OAESBECVSA-N
MW603.55 g/mol
LogP7.98
Rot. Bonds12

About (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

(3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (PubChem CID 11135785) has the molecular formula C28H56O4SiSn and a molecular weight of 603.55 g/mol. Its IUPAC name is (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
PubChem CID11135785
Molecular FormulaC28H56O4SiSn
Molecular Weight603.55 g/mol
Exact Mass604.30
IUPAC Name(3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESCCCC[Sn](/C=C1/[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O)(CCCC)CCCC
InChIInChI=1S/C16H29O4Si.3C4H9.Sn/c1-10-11(17)9-12(20-21(7,8)15(2,3)4)14-13(10)18-16(5,6)19-14;3*1-3-4-2;/h1,11-14,17H,9H2,2-8H3;3*1,3-4H2,2H3;/t11-,12-,13+,14-;;;;/m0..../s1
InChIKeyGFLHGOFSTCFXFL-OAESBECVSA-N
XLogP7.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (CID 11135785) is (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is CCCC[Sn](/C=C1/[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O)(CCCC)CCCC.
What is the InChIKey of (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The InChIKey is GFLHGOFSTCFXFL-OAESBECVSA-N. The full InChI is InChI=1S/C16H29O4Si.3C4H9.Sn/c1-10-11(17)9-12(20-21(7,8)15(2,3)4)14-13(10)18-16(5,6)19-14;3*1-3-4-2;/h1,11-14,17H,9H2,2-8H3;3*1,3-4H2,2H3;/t11-,12-,13+,14-;;;;/m0..../s1.
What are the key properties of (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
(3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol has a molecular weight of 603.55 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is sourced from PubChem (CID 11135785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).