1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one

C20H40O5Si2 — CID 132544491

IUPAC1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O1
InChIInChI=1S/C20H40O5Si2/c1-13(2)26(14(3)4)22-12-20-19(11-18(23-20)10-17(9)21)24-27(25-26,15(5)6)16(7)8/h13-16,18-20H,10-12H2,1-9H3/t18-,19+,20-/m1/s1
InChIKeyMOCOAOJEFLYFNA-HSALFYBXSA-N
MW416.71 g/mol
LogP5.08
Rot. Bonds6

About 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one

1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one (PubChem CID 132544491) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one.

Molecular Properties

Compound Name1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
PubChem CID132544491
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O1
InChIInChI=1S/C20H40O5Si2/c1-13(2)26(14(3)4)22-12-20-19(11-18(23-20)10-17(9)21)24-27(25-26,15(5)6)16(7)8/h13-16,18-20H,10-12H2,1-9H3/t18-,19+,20-/m1/s1
InChIKeyMOCOAOJEFLYFNA-HSALFYBXSA-N
XLogP5.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6aR,8S,9aR)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propanal
CID 134838325
(2S,3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10525184
1-[(2S,3S,4R,5S,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-yl]propan-2-one
CID 57337212
(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101025047
3-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propanal
CID 101543095
5-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pent-1-yn-3-one
CID 101543098
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
CID 132544493
methyl 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]acetate
CID 132544494
1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
CID 132544495
1-[(6aR,8R,9S,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
CID 132544496
1-[(6aR,8S,9S,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one
CID 132544497
methyl 2-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]acetate
CID 132544498

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one?
The IUPAC name of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one (CID 132544491) is 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one.
What is the SMILES notation for 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one?
The canonical SMILES for 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one is CC(=O)C[C@@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O1.
What is the InChIKey of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one?
The InChIKey is MOCOAOJEFLYFNA-HSALFYBXSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-13(2)26(14(3)4)22-12-20-19(11-18(23-20)10-17(9)21)24-27(25-26,15(5)6)16(7)8/h13-16,18-20H,10-12H2,1-9H3/t18-,19+,20-/m1/s1.
What are the key properties of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one?
1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one has a molecular weight of 416.71 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-2-one is sourced from PubChem (CID 132544491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).