(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C17H34O4Si2 — CID 11245306

IUPAC(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(O[Si](C)(C)C)CC(=O)O[C@H]2C1
InChIInChI=1S/C17H34O4Si2/c1-16(2,3)23(7,8)20-13-9-10-17(21-22(4,5)6)12-15(18)19-14(17)11-13/h13-14H,9-12H2,1-8H3/t13-,14+,17-/m1/s1
InChIKeyKYKZEIOZOIBFKS-JKIFEVAISA-N
MW358.63 g/mol
LogP4.47
Rot. Bonds4

About (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 11245306) has the molecular formula C17H34O4Si2 and a molecular weight of 358.63 g/mol. Its IUPAC name is (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID11245306
Molecular FormulaC17H34O4Si2
Molecular Weight358.63 g/mol
Exact Mass358.20
IUPAC Name(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(O[Si](C)(C)C)CC(=O)O[C@H]2C1
InChIInChI=1S/C17H34O4Si2/c1-16(2,3)23(7,8)20-13-9-10-17(21-22(4,5)6)12-15(18)19-14(17)11-13/h13-14H,9-12H2,1-8H3/t13-,14+,17-/m1/s1
InChIKeyKYKZEIOZOIBFKS-JKIFEVAISA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Related Compounds

(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
1-[(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propan-1-one
CID 169294451
(3aR,4R,5S,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589457
(3aS,4S,5R,6R,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589459
(3aR,4R,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173679403
methyl (3aR,4R,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 174141700
(1S,2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10601965
(1S,2R,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10984123
(1R,2S,3R,4S,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11081866
methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11177181
[(5S,7S)-7a-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-yl] acetate
CID 11295299

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 11245306) is (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(O[Si](C)(C)C)CC(=O)O[C@H]2C1.
What is the InChIKey of (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is KYKZEIOZOIBFKS-JKIFEVAISA-N. The full InChI is InChI=1S/C17H34O4Si2/c1-16(2,3)23(7,8)20-13-9-10-17(21-22(4,5)6)12-15(18)19-14(17)11-13/h13-14H,9-12H2,1-8H3/t13-,14+,17-/m1/s1.
What are the key properties of (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 358.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 11245306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).