1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane

C28H66O12Si7 — CID 122212680

IUPAC1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane
SMILESCC(C)(C)[Si]1(O)O[Si]2(C(C)(C)C)O[Si](O)(C(C)(C)C)O[Si]3(C(C)(C)C)O[Si](O)(C(C)(C)C)O[Si](C(C)(C)C)(O1)O[Si](C(C)(C)C)(O2)O3
InChIInChI=1S/C28H66O12Si7/c1-22(2,3)41(29)32-44(25(10,11)12)34-42(30,23(4,5)6)36-46(27(16,17)18)37-43(31,24(7,8)9)35-45(33-41,26(13,14)15)39-47(38-44,40-46)28(19,20)21/h29-31H,1-21H3
InChIKeyOULGHUUIMXMJBY-UHFFFAOYSA-N
MW791.43 g/mol
LogP7.33
Rot. Bonds

About 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane

1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane (PubChem CID 122212680) has the molecular formula C28H66O12Si7 and a molecular weight of 791.43 g/mol. Its IUPAC name is 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane.

Molecular Properties

Compound Name1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane
PubChem CID122212680
Molecular FormulaC28H66O12Si7
Molecular Weight791.43 g/mol
Exact Mass790.29
IUPAC Name1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane
SMILESCC(C)(C)[Si]1(O)O[Si]2(C(C)(C)C)O[Si](O)(C(C)(C)C)O[Si]3(C(C)(C)C)O[Si](O)(C(C)(C)C)O[Si](C(C)(C)C)(O1)O[Si](C(C)(C)C)(O2)O3
InChIInChI=1S/C28H66O12Si7/c1-22(2,3)41(29)32-44(25(10,11)12)34-42(30,23(4,5)6)36-46(27(16,17)18)37-43(31,24(7,8)9)35-45(33-41,26(13,14)15)39-47(38-44,40-46)28(19,20)21/h29-31H,1-21H3
InChIKeyOULGHUUIMXMJBY-UHFFFAOYSA-N
XLogP7.33
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.43
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane?
The IUPAC name of 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane (CID 122212680) is 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane.
What is the SMILES notation for 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane?
The canonical SMILES for 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane is CC(C)(C)[Si]1(O)O[Si]2(C(C)(C)C)O[Si](O)(C(C)(C)C)O[Si]3(C(C)(C)C)O[Si](O)(C(C)(C)C)O[Si](C(C)(C)C)(O1)O[Si](C(C)(C)C)(O2)O3.
What is the InChIKey of 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane?
The InChIKey is OULGHUUIMXMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H66O12Si7/c1-22(2,3)41(29)32-44(25(10,11)12)34-42(30,23(4,5)6)36-46(27(16,17)18)37-43(31,24(7,8)9)35-45(33-41,26(13,14)15)39-47(38-44,40-46)28(19,20)21/h29-31H,1-21H3.
What are the key properties of 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane?
1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane has a molecular weight of 791.43 g/mol, XLogP of 7.33, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7,9,11,14-heptatert-butyl-3,7,14-trihydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecane is sourced from PubChem (CID 122212680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).