(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one

C17H28O3Si — CID 101257721

IUPAC(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]23COC(=O)[C@H]2CC=C[C@@H]13
InChIInChI=1S/C17H28O3Si/c1-16(2,3)21(4,5)20-14-9-10-17-11-19-15(18)13(17)8-6-7-12(14)17/h6-7,12-14H,8-11H2,1-5H3/t12-,13+,14-,17+/m0/s1
InChIKeyDAVBGVBPLUGRQJ-QDEZUTFSSA-N
MW308.49 g/mol
LogP3.91
Rot. Bonds2

About (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one

(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one (PubChem CID 101257721) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
PubChem CID101257721
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]23COC(=O)[C@H]2CC=C[C@@H]13
InChIInChI=1S/C17H28O3Si/c1-16(2,3)21(4,5)20-14-9-10-17-11-19-15(18)13(17)8-6-7-12(14)17/h6-7,12-14H,8-11H2,1-5H3/t12-,13+,14-,17+/m0/s1
InChIKeyDAVBGVBPLUGRQJ-QDEZUTFSSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The IUPAC name of (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one (CID 101257721) is (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one.
What is the SMILES notation for (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The canonical SMILES for (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]23COC(=O)[C@H]2CC=C[C@@H]13.
What is the InChIKey of (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The InChIKey is DAVBGVBPLUGRQJ-QDEZUTFSSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-16(2,3)21(4,5)20-14-9-10-17-11-19-15(18)13(17)8-6-7-12(14)17/h6-7,12-14H,8-11H2,1-5H3/t12-,13+,14-,17+/m0/s1.
What are the key properties of (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one has a molecular weight of 308.49 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one is sourced from PubChem (CID 101257721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).