trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate

C19H32O9Si — CID 11464633

IUPACtrimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
SMILESCOC(=O)[C@H]1O[C@]2(C)CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)OC)[C@@]1(C(=O)OC)O2
InChIInChI=1S/C19H32O9Si/c1-16(2,3)29(8,9)28-18(14(21)24-6)11-10-17(4)26-12(13(20)23-5)19(18,27-17)15(22)25-7/h12H,10-11H2,1-9H3/t12-,17+,18+,19-/m1/s1
InChIKeyMMBVBKMKPZOMRF-NVAWSTJUSA-N
MW432.54 g/mol
LogP1.93
Rot. Bonds5

About trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate

trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate (PubChem CID 11464633) has the molecular formula C19H32O9Si and a molecular weight of 432.54 g/mol. Its IUPAC name is trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
PubChem CID11464633
Molecular FormulaC19H32O9Si
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Nametrimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
SMILESCOC(=O)[C@H]1O[C@]2(C)CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)OC)[C@@]1(C(=O)OC)O2
InChIInChI=1S/C19H32O9Si/c1-16(2,3)29(8,9)28-18(14(21)24-6)11-10-17(4)26-12(13(20)23-5)19(18,27-17)15(22)25-7/h12H,10-11H2,1-9H3/t12-,17+,18+,19-/m1/s1
InChIKeyMMBVBKMKPZOMRF-NVAWSTJUSA-N
XLogP1.93
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate with MolForge

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Related Compounds

(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
Trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 72815871
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
Trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931201
Trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 155931771
Trimethyl 2-hydroxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931772

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The IUPAC name of trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate (CID 11464633) is trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The canonical SMILES for trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate is COC(=O)[C@H]1O[C@]2(C)CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)OC)[C@@]1(C(=O)OC)O2.
What is the InChIKey of trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The InChIKey is MMBVBKMKPZOMRF-NVAWSTJUSA-N. The full InChI is InChI=1S/C19H32O9Si/c1-16(2,3)29(8,9)28-18(14(21)24-6)11-10-17(4)26-12(13(20)23-5)19(18,27-17)15(22)25-7/h12H,10-11H2,1-9H3/t12-,17+,18+,19-/m1/s1.
What are the key properties of trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate has a molecular weight of 432.54 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate is sourced from PubChem (CID 11464633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).