(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one

C21H36O5Si — CID 11153694

IUPAC(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CC(C)(C)[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C21H36O5Si/c1-10-21(8,9)18-13-11-15(22)25-16(13)17-14(24-18)12-23-27(26-17,19(2,3)4)20(5,6)7/h10,13-14,16-18H,1,11-12H2,2-9H3/t13-,14+,16+,17+,18-/m0/s1
InChIKeyGLFLBQIUFVOINX-YKJOPOJSSA-N
MW396.60 g/mol
LogP4.36
Rot. Bonds2

About (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 11153694) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID11153694
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CC(C)(C)[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C21H36O5Si/c1-10-21(8,9)18-13-11-15(22)25-16(13)17-14(24-18)12-23-27(26-17,19(2,3)4)20(5,6)7/h10,13-14,16-18H,1,11-12H2,2-9H3/t13-,14+,16+,17+,18-/m0/s1
InChIKeyGLFLBQIUFVOINX-YKJOPOJSSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-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

(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270029
(3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
CID 101270031
[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate
CID 11488840
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270022
(1S,2R,6R,7R,9R)-7-but-3-en-2-yl-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270028
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-5-[ethenyl(dimethyl)silyl]-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270030

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (CID 11153694) is (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is C=CC(C)(C)[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is GLFLBQIUFVOINX-YKJOPOJSSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-10-21(8,9)18-13-11-15(22)25-16(13)17-14(24-18)12-23-27(26-17,19(2,3)4)20(5,6)7/h10,13-14,16-18H,1,11-12H2,2-9H3/t13-,14+,16+,17+,18-/m0/s1.
What are the key properties of (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 396.60 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 11153694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).