methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate

C17H30O7Si — CID 101333352

IUPACmethyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O7Si/c1-16(2,3)25(7,8)24-13-12(10(18)9-11(19)20-6)21-15-14(13)22-17(4,5)23-15/h12-15H,9H2,1-8H3/t12-,13+,14-,15-/m1/s1
InChIKeyWUJLRAQSCMZXOB-LXTVHRRPSA-N
MW374.51 g/mol
LogP2.39
Rot. Bonds5

About methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate

methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate (PubChem CID 101333352) has the molecular formula C17H30O7Si and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
PubChem CID101333352
Molecular FormulaC17H30O7Si
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Namemethyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O7Si/c1-16(2,3)25(7,8)24-13-12(10(18)9-11(19)20-6)21-15-14(13)22-17(4,5)23-15/h12-15H,9H2,1-8H3/t12-,13+,14-,15-/m1/s1
InChIKeyWUJLRAQSCMZXOB-LXTVHRRPSA-N
XLogP2.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate with MolForge

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Related Compounds

(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 10958487
methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
Sodium (S)-4-((3aR,5R,6S,6aR)-2,2-dimethyl-6-(((2-(trimethylsilyl)ethoxy)carbonyl)oxy)tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-hydroxy-2-oxobutanoate
CID 44511277
ethyl 3-[(3aR,5R,6S,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101478845
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione
CID 135072092
methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 135077773
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate
CID 11113551
Diacetone-D-galacturonic acid, TBDMS derivative
CID 91697282
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
(1S,2R,6R,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 10925562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate (CID 101333352) is methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate is COC(=O)CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
The InChIKey is WUJLRAQSCMZXOB-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H30O7Si/c1-16(2,3)25(7,8)24-13-12(10(18)9-11(19)20-6)21-15-14(13)22-17(4,5)23-15/h12-15H,9H2,1-8H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate has a molecular weight of 374.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 101333352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).