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

C20H40O6Si2 — CID 132544496

IUPAC1-[(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
SMILESCC(=O)C[C@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C20H40O6Si2/c1-12(2)27(13(3)4)23-11-18-20(19(22)17(24-18)10-16(9)21)25-28(26-27,14(5)6)15(7)8/h12-15,17-20,22H,10-11H2,1-9H3/t17-,18-,19+,20-/m1/s1
InChIKeyMIGLWDFTUVJLBJ-YSTOQKLRSA-N
MW432.71 g/mol
LogP4.05
Rot. Bonds6

About 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

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 (PubChem CID 132544496) has the molecular formula C20H40O6Si2 and a molecular weight of 432.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID132544496
Molecular FormulaC20H40O6Si2
Molecular Weight432.71 g/mol
Exact Mass432.24
IUPAC Name1-[(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
SMILESCC(=O)C[C@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C20H40O6Si2/c1-12(2)27(13(3)4)23-11-18-20(19(22)17(24-18)10-16(9)21)25-28(26-27,14(5)6)15(7)8/h12-15,17-20,22H,10-11H2,1-9H3/t17-,18-,19+,20-/m1/s1
InChIKeyMIGLWDFTUVJLBJ-YSTOQKLRSA-N
XLogP4.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,6-Anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-L-glycero-L-gluco-octano-1,4-lactone
CID 139050173
3,6-anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-D-glycero-L-gluco-octano-1,4-lactone
CID 139050174
3,6-Anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-D-glycero-D-gluco-octano-1,4-lactone
CID 139050175
3,6-anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-L-glycero-D-gluco-octano-1,4-lactone
CID 139050176
[2-Hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 11-[methyl-bis(trimethylsilyloxy)silyl]undecanoate
CID 90793278
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one
CID 157434443
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
CID 159949969
2-[(3R,4S,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxyoxolan-2-yl]acetaldehyde
CID 11456667
(5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxypropyl]oxolan-2-one
CID 11795546
(2R,3S,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 21631465
1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one
CID 45378601
1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one
CID 45378734

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[C@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is MIGLWDFTUVJLBJ-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H40O6Si2/c1-12(2)27(13(3)4)23-11-18-20(19(22)17(24-18)10-16(9)21)25-28(26-27,14(5)6)15(7)8/h12-15,17-20,22H,10-11H2,1-9H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.71 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132544496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).