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

C20H40O5Si2 — CID 134838325

IUPAC3-[(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
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](CCC=O)C[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C20H40O5Si2/c1-14(2)26(15(3)4)22-13-20-19(12-18(23-20)10-9-11-21)24-27(25-26,16(5)6)17(7)8/h11,14-20H,9-10,12-13H2,1-8H3/t18-,19+,20+/m0/s1
InChIKeyJBXABDQEHHYNDA-XUVXKRRUSA-N
MW416.71 g/mol
LogP5.08
Rot. Bonds7

About 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

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 (PubChem CID 134838325) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID134838325
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name3-[(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
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](CCC=O)C[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C20H40O5Si2/c1-14(2)26(15(3)4)22-13-20-19(12-18(23-20)10-9-11-21)24-27(25-26,16(5)6)17(7)8/h11,14-20H,9-10,12-13H2,1-8H3/t18-,19+,20+/m0/s1
InChIKeyJBXABDQEHHYNDA-XUVXKRRUSA-N
XLogP5.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal
CID 11250231
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]heptanal
CID 11456364
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
2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]acetaldehyde
CID 101731378
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
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
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal
CID 177482249
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal
CID 177502252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](CCC=O)C[C@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 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?
The InChIKey is JBXABDQEHHYNDA-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-14(2)26(15(3)4)22-13-20-19(12-18(23-20)10-9-11-21)24-27(25-26,16(5)6)17(7)8/h11,14-20H,9-10,12-13H2,1-8H3/t18-,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.71 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134838325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).