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

C17H30O6Si2 — CID 134980399

IUPACmethyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C17H30O6Si2/c1-10-13-14(16(18)20-2)11(22-24(3,4)5)9-12(23-25(6,7)8)15(13)17(19)21-10/h9-10,12-15H,1-8H3/t10-,12+,13+,14?,15-/m0/s1
InChIKeyANIZYGVSFQCCNE-DQGXWQGZSA-N
MW386.59 g/mol
LogP2.92
Rot. Bonds5

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

methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134980399) has the molecular formula C17H30O6Si2 and a molecular weight of 386.59 g/mol. Its IUPAC name is methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134980399
Molecular FormulaC17H30O6Si2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Namemethyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C17H30O6Si2/c1-10-13-14(16(18)20-2)11(22-24(3,4)5)9-12(23-25(6,7)8)15(13)17(19)21-10/h9-10,12-15H,1-8H3/t10-,12+,13+,14?,15-/m0/s1
InChIKeyANIZYGVSFQCCNE-DQGXWQGZSA-N
XLogP2.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 52.92
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)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Methoxy-6-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 3559895
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,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
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
(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980398
(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione
CID 14901564
(3aS,7aS)-4-methoxy-6-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 10659676
methyl (3aS,4R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1-oxo-3,3a,4,5-tetrahydro-2-benzofuran-4-carboxylate
CID 21583485

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of 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) is methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is COC(=O)C1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is ANIZYGVSFQCCNE-DQGXWQGZSA-N. The full InChI is InChI=1S/C17H30O6Si2/c1-10-13-14(16(18)20-2)11(22-24(3,4)5)9-12(23-25(6,7)8)15(13)17(19)21-10/h9-10,12-15H,1-8H3/t10-,12+,13+,14?,15-/m0/s1.
What are the key properties of methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 386.59 g/mol, XLogP of 2.92, 5 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)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134980399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).