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

C15H28O4Si2 — CID 134980398

IUPAC(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1CC(O[Si](C)(C)C)=C[C@H]2O[Si](C)(C)C
InChIInChI=1S/C15H28O4Si2/c1-10-12-8-11(18-20(2,3)4)9-13(19-21(5,6)7)14(12)15(16)17-10/h9-10,12-14H,8H2,1-7H3/t10-,12-,13+,14+/m0/s1
InChIKeyONMOXHHEDWMNQA-SCUASFONSA-N
MW328.56 g/mol
LogP3.52
Rot. Bonds4

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

(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134980398) has the molecular formula C15H28O4Si2 and a molecular weight of 328.56 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134980398
Molecular FormulaC15H28O4Si2
Molecular Weight328.56 g/mol
Exact Mass328.15
IUPAC Name(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1CC(O[Si](C)(C)C)=C[C@H]2O[Si](C)(C)C
InChIInChI=1S/C15H28O4Si2/c1-10-12-8-11(18-20(2,3)4)9-13(19-21(5,6)7)14(12)15(16)17-10/h9-10,12-14H,8H2,1-7H3/t10-,12-,13+,14+/m0/s1
InChIKeyONMOXHHEDWMNQA-SCUASFONSA-N
XLogP3.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 (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
(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
(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
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
(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134992229

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134980398) is (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1OC(=O)[C@@H]2[C@H]1CC(O[Si](C)(C)C)=C[C@H]2O[Si](C)(C)C.
What is the InChIKey of (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is ONMOXHHEDWMNQA-SCUASFONSA-N. The full InChI is InChI=1S/C15H28O4Si2/c1-10-12-8-11(18-20(2,3)4)9-13(19-21(5,6)7)14(12)15(16)17-10/h9-10,12-14H,8H2,1-7H3/t10-,12-,13+,14+/m0/s1.
What are the key properties of (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 328.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134980398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).