(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione

C16H26O4Si — CID 10286407

IUPAC(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@]2(C)C(=O)OC(=O)[C@]12C
InChIInChI=1S/C16H26O4Si/c1-14(2,3)21(6,7)20-11-9-8-10-15(4)12(17)19-13(18)16(11,15)5/h8-9,11H,10H2,1-7H3/t11-,15-,16+/m1/s1
InChIKeyOSNNVJGZEBMHAO-LYRGGWFBSA-N
MW310.47 g/mol
LogP3.43
Rot. Bonds2

About (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione

(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione (PubChem CID 10286407) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
PubChem CID10286407
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Name(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@]2(C)C(=O)OC(=O)[C@]12C
InChIInChI=1S/C16H26O4Si/c1-14(2,3)21(6,7)20-11-9-8-10-15(4)12(17)19-13(18)16(11,15)5/h8-9,11H,10H2,1-7H3/t11-,15-,16+/m1/s1
InChIKeyOSNNVJGZEBMHAO-LYRGGWFBSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione 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

(3R,3aS,7R,7aS)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101603758
(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134992231
(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione
CID 14901564
(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 10308379
(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
CID 11267888
Dimethyl 3-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
CID 22467099
sodium (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23706001
sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23707403
(3aS,4R,7aS)-4-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 53681580
(3aS,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681976
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 58681977
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 58681978

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione (CID 10286407) is (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@]2(C)C(=O)OC(=O)[C@]12C.
What is the InChIKey of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The InChIKey is OSNNVJGZEBMHAO-LYRGGWFBSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-14(2,3)21(6,7)20-11-9-8-10-15(4)12(17)19-13(18)16(11,15)5/h8-9,11H,10H2,1-7H3/t11-,15-,16+/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione has a molecular weight of 310.47 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 10286407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).