(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C12H20O3Si — CID 134992231

IUPAC(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1CC=C[C@H]2O[Si](C)(C)C
InChIInChI=1S/C12H20O3Si/c1-8-9-6-5-7-10(15-16(2,3)4)11(9)12(13)14-8/h5,7-11H,6H2,1-4H3/t8-,9-,10+,11+/m0/s1
InChIKeyOJJGMKSBLGRBQA-UKKRHICBSA-N
MW240.37 g/mol
LogP2.34
Rot. Bonds2

About (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134992231) has the molecular formula C12H20O3Si and a molecular weight of 240.37 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134992231
Molecular FormulaC12H20O3Si
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1CC=C[C@H]2O[Si](C)(C)C
InChIInChI=1S/C12H20O3Si/c1-8-9-6-5-7-10(15-16(2,3)4)11(9)12(13)14-8/h5,7-11H,6H2,1-4H3/t8-,9-,10+,11+/m0/s1
InChIKeyOJJGMKSBLGRBQA-UKKRHICBSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.34
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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Launch Full Analysis

Related Compounds

Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
4-Methoxy-6-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 3559895
(3R,3aS,7R,7aS)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101603758
methyl (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134928943
methyl (3S,3aR,7R,7aR)-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980021
methyl (1R,2R)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980044
(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980124
(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
(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980400
methyl (1R,2S)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134991352
methyl (1R,2S)-3-fluoro-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 10879419

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134992231) is (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1OC(=O)[C@@H]2[C@H]1CC=C[C@H]2O[Si](C)(C)C.
What is the InChIKey of (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is OJJGMKSBLGRBQA-UKKRHICBSA-N. The full InChI is InChI=1S/C12H20O3Si/c1-8-9-6-5-7-10(15-16(2,3)4)11(9)12(13)14-8/h5,7-11H,6H2,1-4H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134992231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).