methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate

C20H38O6Si — CID 25170445

IUPACmethyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
SMILESCCC(=O)C[C@@H](O)C(C)(C)[C@@H](C[C@H]1O[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O6Si/c1-10-13(21)11-15(22)20(5,6)16(26-27(8,9)19(2,3)4)12-14-17(25-14)18(23)24-7/h14-17,22H,10-12H2,1-9H3/t14-,15-,16-,17+/m1/s1
InChIKeyKPOACJBKBMKEOC-VQHPVUNQSA-N
MW402.60 g/mol
LogP3.46
Rot. Bonds10

About methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate

methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate (PubChem CID 25170445) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
PubChem CID25170445
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Namemethyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
SMILESCCC(=O)C[C@@H](O)C(C)(C)[C@@H](C[C@H]1O[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O6Si/c1-10-13(21)11-15(22)20(5,6)16(26-27(8,9)19(2,3)4)12-14-17(25-14)18(23)24-7/h14-17,22H,10-12H2,1-9H3/t14-,15-,16-,17+/m1/s1
InChIKeyKPOACJBKBMKEOC-VQHPVUNQSA-N
XLogP3.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
CID 25170444
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134870353
methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134904415
[(2R,3R,4S,5R)-7,7-bis(2,3-dihydroxypropyl)-1,2,3,9,10-pentahydroxy-5-octadecanoyloxy-6-oxodecan-4-yl] octadecanoate
CID 57158767
ethyl (2S,3R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-3-ethyloxirane-2-carboxylate
CID 59127422
ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-3-ethyloxirane-2-carboxylate
CID 59127493
ethyl (2R,3R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-3-ethyloxirane-2-carboxylate
CID 59127504
ethyl (2R,3S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-3-ethyloxirane-2-carboxylate
CID 89112168
(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione
CID 90320423
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one
CID 10404545
ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate
CID 10992445

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate (CID 25170445) is methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate is CCC(=O)C[C@@H](O)C(C)(C)[C@@H](C[C@H]1O[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate?
The InChIKey is KPOACJBKBMKEOC-VQHPVUNQSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-10-13(21)11-15(22)20(5,6)16(26-27(8,9)19(2,3)4)12-14-17(25-14)18(23)24-7/h14-17,22H,10-12H2,1-9H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate?
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate has a molecular weight of 402.60 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate is sourced from PubChem (CID 25170445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).