methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

C15H24O6Si — CID 134980127

IUPACmethyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C)=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C15H24O6Si/c1-8-11-12(15(17)20-8)9(18-2)7-10(21-22(4,5)6)13(11)14(16)19-3/h7-9,11-13H,1-6H3/t8-,9+,11-,12-,13?/m0/s1
InChIKeyDGHAXWGLSZJXSR-PELMRAPFSA-N
MW328.44 g/mol
LogP1.72
Rot. Bonds4

About methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134980127) has the molecular formula C15H24O6Si and a molecular weight of 328.44 g/mol. Its IUPAC name is methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134980127
Molecular FormulaC15H24O6Si
Molecular Weight328.44 g/mol
Exact Mass328.13
IUPAC Namemethyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C)=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C15H24O6Si/c1-8-11-12(15(17)20-8)9(18-2)7-10(21-22(4,5)6)13(11)14(16)19-3/h7-9,11-13H,1-6H3/t8-,9+,11-,12-,13?/m0/s1
InChIKeyDGHAXWGLSZJXSR-PELMRAPFSA-N
XLogP1.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate with MolForge

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Related Compounds

4-Methoxy-6-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 3559895
methyl (1R,2S,6S)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134889410
methyl (1R,2R,6S)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134900767
methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979333
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979639
methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979916
methyl (3S,3aR,7R,7aR)-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980021
methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980125
(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980126
(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980398
methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980399

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134980127) is methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is COC(=O)C1C(O[Si](C)(C)C)=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is DGHAXWGLSZJXSR-PELMRAPFSA-N. The full InChI is InChI=1S/C15H24O6Si/c1-8-11-12(15(17)20-8)9(18-2)7-10(21-22(4,5)6)13(11)14(16)19-3/h7-9,11-13H,1-6H3/t8-,9+,11-,12-,13?/m0/s1.
What are the key properties of methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 328.44 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134980127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).