(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

C16H28O4Si — CID 10638883

IUPAC(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCC[Si](CC)(CC)O[C@]1(C)C[C@H]2OC(=O)[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C16H28O4Si/c1-6-21(7-2,8-3)20-16(5)10-13-12(9-14(16)17)11(4)15(18)19-13/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1
InChIKeyKUHBZBSOBNFQAA-BRXULGCHSA-N
MW312.48 g/mol
LogP3.31
Rot. Bonds5

About (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 10638883) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID10638883
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCC[Si](CC)(CC)O[C@]1(C)C[C@H]2OC(=O)[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C16H28O4Si/c1-6-21(7-2,8-3)20-16(5)10-13-12(9-14(16)17)11(4)15(18)19-13/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1
InChIKeyKUHBZBSOBNFQAA-BRXULGCHSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 10638883) is (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is CC[Si](CC)(CC)O[C@]1(C)C[C@H]2OC(=O)[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is KUHBZBSOBNFQAA-BRXULGCHSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-6-21(7-2,8-3)20-16(5)10-13-12(9-14(16)17)11(4)15(18)19-13/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1.
What are the key properties of (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 312.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 10638883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).