ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate

C13H22O3Si — CID 11097144

IUPACethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)CO[Si]2(C)C
InChIInChI=1S/C13H22O3Si/c1-5-15-13(14)11-9(2)6-7-10-8-16-17(3,4)12(10)11/h6-7,9-12H,5,8H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyUQYHFQBPVYXYMG-BJDJZHNGSA-N
MW254.40 g/mol
LogP2.59
Rot. Bonds2

About ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate

ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate (PubChem CID 11097144) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate
PubChem CID11097144
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Nameethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)CO[Si]2(C)C
InChIInChI=1S/C13H22O3Si/c1-5-15-13(14)11-9(2)6-7-10-8-16-17(3,4)12(10)11/h6-7,9-12H,5,8H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyUQYHFQBPVYXYMG-BJDJZHNGSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate?
The IUPAC name of ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate (CID 11097144) is ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate.
What is the SMILES notation for ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate?
The canonical SMILES for ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate is CCOC(=O)[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)CO[Si]2(C)C.
What is the InChIKey of ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate?
The InChIKey is UQYHFQBPVYXYMG-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-5-15-13(14)11-9(2)6-7-10-8-16-17(3,4)12(10)11/h6-7,9-12H,5,8H2,1-4H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate?
ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate has a molecular weight of 254.40 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate is sourced from PubChem (CID 11097144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).