[(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

C24H44O8Si2 — CID 11295299

IUPAC[(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
SMILESCC(=O)OC12CC(=O)OC1(OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C24H44O8Si2/c1-16(25)28-23-14-18(31-33(9,10)21(3,4)5)13-19(32-34(11,12)22(6,7)8)24(23,29-17(2)26)30-20(27)15-23/h18-19H,13-15H2,1-12H3/t18-,19-,23?,24?/m0/s1
InChIKeyYHBDVAFWWDVHFF-AYJAPBJVSA-N
MW516.78 g/mol
LogP5.07
Rot. Bonds6

About [(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

[(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 (PubChem CID 11295299) has the molecular formula C24H44O8Si2 and a molecular weight of 516.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11295299
Molecular FormulaC24H44O8Si2
Molecular Weight516.78 g/mol
Exact Mass516.26
IUPAC Name[(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
SMILESCC(=O)OC12CC(=O)OC1(OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C24H44O8Si2/c1-16(25)28-23-14-18(31-33(9,10)21(3,4)5)13-19(32-34(11,12)22(6,7)8)24(23,29-17(2)26)30-20(27)15-23/h18-19H,13-15H2,1-12H3/t18-,19-,23?,24?/m0/s1
InChIKeyYHBDVAFWWDVHFF-AYJAPBJVSA-N
XLogP5.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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 (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 168333537
methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10621849
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
2-(Tert-butyldimethylsilyloxymethyl)-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 54553760
methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912934
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
(3R,7S,9R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067839
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC12CC(=O)OC1(OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of [(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?
The InChIKey is YHBDVAFWWDVHFF-AYJAPBJVSA-N. The full InChI is InChI=1S/C24H44O8Si2/c1-16(25)28-23-14-18(31-33(9,10)21(3,4)5)13-19(32-34(11,12)22(6,7)8)24(23,29-17(2)26)30-20(27)15-23/h18-19H,13-15H2,1-12H3/t18-,19-,23?,24?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.78 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11295299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).