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

C24H48O5Si2 — CID 169294451

IUPAC1-[(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
SMILESCCC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H48O5Si2/c1-14-17(25)16-15-18(28-30(10,11)22(2,3)4)20(29-31(12,13)23(5,6)7)21-19(16)26-24(8,9)27-21/h16,18-21H,14-15H2,1-13H3/t16-,18-,19+,20+,21+/m0/s1
InChIKeyBHDFWKSANDCZKU-AYZHRIAMSA-N
MW472.82 g/mol
LogP6.29
Rot. Bonds6

About 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

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 (PubChem CID 169294451) has the molecular formula C24H48O5Si2 and a molecular weight of 472.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID169294451
Molecular FormulaC24H48O5Si2
Molecular Weight472.82 g/mol
Exact Mass472.30
IUPAC Name1-[(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
SMILESCCC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H48O5Si2/c1-14-17(25)16-15-18(28-30(10,11)22(2,3)4)20(29-31(12,13)23(5,6)7)21-19(16)26-24(8,9)27-21/h16,18-21H,14-15H2,1-13H3/t16-,18-,19+,20+,21+/m0/s1
InChIKeyBHDFWKSANDCZKU-AYZHRIAMSA-N
XLogP6.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
[(1S,2R,3R,4S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl] acetate
CID 101576191
1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone
CID 134836947
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
(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-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633703
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 159922925
(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-carbaldehyde
CID 169294460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is BHDFWKSANDCZKU-AYZHRIAMSA-N. The full InChI is InChI=1S/C24H48O5Si2/c1-14-17(25)16-15-18(28-30(10,11)22(2,3)4)20(29-31(12,13)23(5,6)7)21-19(16)26-24(8,9)27-21/h16,18-21H,14-15H2,1-13H3/t16-,18-,19+,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.82 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169294451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).