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

C13H22O4Si — CID 134980126

IUPAC(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCO[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C13H22O4Si/c1-8-10-6-9(17-18(3,4)5)7-11(15-2)12(10)13(14)16-8/h7-8,10-12H,6H2,1-5H3/t8-,10-,11+,12+/m0/s1
InChIKeyPRLCBKSXGIBBLZ-OHBODLIOSA-N
MW270.40 g/mol
LogP2.32
Rot. Bonds3

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

(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134980126) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134980126
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCO[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C13H22O4Si/c1-8-10-6-9(17-18(3,4)5)7-11(15-2)12(10)13(14)16-8/h7-8,10-12H,6H2,1-5H3/t8-,10-,11+,12+/m0/s1
InChIKeyPRLCBKSXGIBBLZ-OHBODLIOSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one 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 (1S)-2-methoxy-1-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 14712062
(3R,3aS,7R,7aS)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101603758
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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134980126) is (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CO[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2[C@H]1C(=O)O[C@H]2C.
What is the InChIKey of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is PRLCBKSXGIBBLZ-OHBODLIOSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-8-10-6-9(17-18(3,4)5)7-11(15-2)12(10)13(14)16-8/h7-8,10-12H,6H2,1-5H3/t8-,10-,11+,12+/m0/s1.
What are the key properties of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 270.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134980126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).