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

C14H22O5Si — CID 134979916

IUPACmethyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C)=CC[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C14H22O5Si/c1-8-11-9(13(15)18-8)6-7-10(19-20(3,4)5)12(11)14(16)17-2/h7-9,11-12H,6H2,1-5H3/t8-,9-,11-,12?/m0/s1
InChIKeyBWVRIRLHSDSLBG-REZLGKIPSA-N
MW298.41 g/mol
LogP2.09
Rot. Bonds3

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

methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134979916) has the molecular formula C14H22O5Si and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134979916
Molecular FormulaC14H22O5Si
Molecular Weight298.41 g/mol
Exact Mass298.12
IUPAC Namemethyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C)=CC[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C14H22O5Si/c1-8-11-9(13(15)18-8)6-7-10(19-20(3,4)5)12(11)14(16)17-2/h7-9,11-12H,6H2,1-5H3/t8-,9-,11-,12?/m0/s1
InChIKeyBWVRIRLHSDSLBG-REZLGKIPSA-N
XLogP2.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
CID 134979345
2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-5-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
CID 134979456
(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134979638
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,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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134979916) is methyl (3S,3aS,7aS)-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,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aS)-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)=CC[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is BWVRIRLHSDSLBG-REZLGKIPSA-N. The full InChI is InChI=1S/C14H22O5Si/c1-8-11-9(13(15)18-8)6-7-10(19-20(3,4)5)12(11)14(16)17-2/h7-9,11-12H,6H2,1-5H3/t8-,9-,11-,12?/m0/s1.
What are the key properties of methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134979916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).