[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate

C25H50O7Si2 — CID 10625758

IUPAC[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate
SMILESCCOC(C)O[C@@H]1[C@H](COC(C)=O)C[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21
InChIInChI=1S/C25H50O7Si2/c1-12-27-21(11)30-24-22(14-28-20(10)26)13-23-15-29-33(16(2)3,17(4)5)32-34(18(6)7,19(8)9)31-25(23)24/h16-19,21-25H,12-15H2,1-11H3/t21?,22-,23+,24+,25+/m0/s1
InChIKeyCIDLZBPNRYWKRP-XRJQKLFWSA-N
MW518.84 g/mol
LogP5.91
Rot. Bonds10

About [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate

[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate (PubChem CID 10625758) has the molecular formula C25H50O7Si2 and a molecular weight of 518.84 g/mol. Its IUPAC name is [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate.

Molecular Properties

Compound Name[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate
PubChem CID10625758
Molecular FormulaC25H50O7Si2
Molecular Weight518.84 g/mol
Exact Mass518.31
IUPAC Name[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate
SMILESCCOC(C)O[C@@H]1[C@H](COC(C)=O)C[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21
InChIInChI=1S/C25H50O7Si2/c1-12-27-21(11)30-24-22(14-28-20(10)26)13-23-15-29-33(16(2)3,17(4)5)32-34(18(6)7,19(8)9)31-25(23)24/h16-19,21-25H,12-15H2,1-11H3/t21?,22-,23+,24+,25+/m0/s1
InChIKeyCIDLZBPNRYWKRP-XRJQKLFWSA-N
XLogP5.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate with MolForge

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Related Compounds

(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane
CID 10574691
[(4R,6R,6aR)-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 10619311
[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methanol
CID 10624440
(6aR,8S,9S,9aR)-8-(1-ethoxyethoxymethyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-9-ol
CID 10814460
[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
CID 11450787
[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11725076

Frequently Asked Questions

What is the IUPAC name of [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate?
The IUPAC name of [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate (CID 10625758) is [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate.
What is the SMILES notation for [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate?
The canonical SMILES for [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate is CCOC(C)O[C@@H]1[C@H](COC(C)=O)C[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21.
What is the InChIKey of [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate?
The InChIKey is CIDLZBPNRYWKRP-XRJQKLFWSA-N. The full InChI is InChI=1S/C25H50O7Si2/c1-12-27-21(11)30-24-22(14-28-20(10)26)13-23-15-29-33(16(2)3,17(4)5)32-34(18(6)7,19(8)9)31-25(23)24/h16-19,21-25H,12-15H2,1-11H3/t21?,22-,23+,24+,25+/m0/s1.
What are the key properties of [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate?
[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate has a molecular weight of 518.84 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate is sourced from PubChem (CID 10625758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).