diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate

C25H44O5Si — CID 57381367

IUPACdiethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C(=C(C(C)C)C[C@H]1C(=O)OCC)O[Si](C(C)(C)C)(C(C)(C)C)[C@H]2C
InChIInChI=1S/C25H44O5Si/c1-12-28-22(26)18-14-17(15(3)4)21-19(20(18)23(27)29-13-2)16(5)31(30-21,24(6,7)8)25(9,10)11/h15-16,18-20H,12-14H2,1-11H3/t16-,18+,19+,20-/m0/s1
InChIKeyYXRRDFOJSONDPU-NBYUQASBSA-N
MW452.71 g/mol
LogP6.24
Rot. Bonds5

About diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate

diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate (PubChem CID 57381367) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate
PubChem CID57381367
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Namediethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C(=C(C(C)C)C[C@H]1C(=O)OCC)O[Si](C(C)(C)C)(C(C)(C)C)[C@H]2C
InChIInChI=1S/C25H44O5Si/c1-12-28-22(26)18-14-17(15(3)4)21-19(20(18)23(27)29-13-2)16(5)31(30-21,24(6,7)8)25(9,10)11/h15-16,18-20H,12-14H2,1-11H3/t16-,18+,19+,20-/m0/s1
InChIKeyYXRRDFOJSONDPU-NBYUQASBSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate?
The IUPAC name of diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate (CID 57381367) is diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate.
What is the SMILES notation for diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate?
The canonical SMILES for diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C(=C(C(C)C)C[C@H]1C(=O)OCC)O[Si](C(C)(C)C)(C(C)(C)C)[C@H]2C.
What is the InChIKey of diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate?
The InChIKey is YXRRDFOJSONDPU-NBYUQASBSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-12-28-22(26)18-14-17(15(3)4)21-19(20(18)23(27)29-13-2)16(5)31(30-21,24(6,7)8)25(9,10)11/h15-16,18-20H,12-14H2,1-11H3/t16-,18+,19+,20-/m0/s1.
What are the key properties of diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate?
diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate has a molecular weight of 452.71 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate is sourced from PubChem (CID 57381367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).