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

C15H24O5Si — CID 134979639

IUPACmethyl (3S,3aS,7R,7aS)-3,7-dimethyl-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](C)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C15H24O5Si/c1-8-7-10(20-21(4,5)6)13(14(16)18-3)12-9(2)19-15(17)11(8)12/h7-9,11-13H,1-6H3/t8-,9+,11+,12+,13?/m1/s1
InChIKeyQRKBWRDXFMPKQO-LCPKSDKKSA-N
MW312.44 g/mol
LogP2.34
Rot. Bonds3

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

methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134979639) has the molecular formula C15H24O5Si and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134979639
Molecular FormulaC15H24O5Si
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Namemethyl (3S,3aS,7R,7aS)-3,7-dimethyl-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](C)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C15H24O5Si/c1-8-7-10(20-21(4,5)6)13(14(16)18-3)12-9(2)19-15(17)11(8)12/h7-9,11-13H,1-6H3/t8-,9+,11+,12+,13?/m1/s1
InChIKeyQRKBWRDXFMPKQO-LCPKSDKKSA-N
XLogP2.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-5-((tert-butyldimethylsilyl)oxy)-3a,6,7,7a-tetrahydroisobenzofuran-1(3H)-one
CID 137321628
(3aR,7aR)-5-((tert-butyldimethylsilyl)oxy)-3a,6,7,7a-tetrahydroisobenzofuran-1(3H)-one
CID 137321637
(3aS,7aR)-5-((tert-butyldimethylsilyl)oxy)-3a,6,7,7a-tetrahydroisobenzofuran-1(3H)-one
CID 137321649
4-Methoxy-6-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 3559895
(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134979638
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
(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
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
methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980620

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134979639) is methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aS,7R,7aS)-3,7-dimethyl-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](C)[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is QRKBWRDXFMPKQO-LCPKSDKKSA-N. The full InChI is InChI=1S/C15H24O5Si/c1-8-7-10(20-21(4,5)6)13(14(16)18-3)12-9(2)19-15(17)11(8)12/h7-9,11-13H,1-6H3/t8-,9+,11+,12+,13?/m1/s1.
What are the key properties of methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7R,7aS)-3,7-dimethyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134979639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).