methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate

C22H46O5Si2 — CID 101488292

IUPACmethyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-15(18(23)16(2)20(24)25-10)19(27-29(13,14)22(7,8)9)17(3)26-28(11,12)21(4,5)6/h15,17-19,23H,2H2,1,3-14H3/t15-,17-,18-,19+/m1/s1
InChIKeyXTBMRDAMFQONMY-OWYHZJEWSA-N
MW446.78 g/mol
LogP5.51
Rot. Bonds9

About methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate

methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate (PubChem CID 101488292) has the molecular formula C22H46O5Si2 and a molecular weight of 446.78 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate.

Molecular Properties

Compound Namemethyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
PubChem CID101488292
Molecular FormulaC22H46O5Si2
Molecular Weight446.78 g/mol
Exact Mass446.29
IUPAC Namemethyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-15(18(23)16(2)20(24)25-10)19(27-29(13,14)22(7,8)9)17(3)26-28(11,12)21(4,5)6/h15,17-19,23H,2H2,1,3-14H3/t15-,17-,18-,19+/m1/s1
InChIKeyXTBMRDAMFQONMY-OWYHZJEWSA-N
XLogP5.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydroxy-2-methylidene-3-propyl-3-tris(trimethylsilyloxy)silylhexanoic acid
CID 53730326
5,6-Dihydroxy-3-[methyl-bis(trimethylsilyloxy)silyl]-2-methylidene-3-propylhexanoic acid
CID 54146605
Methyl (5R)-5-O-[tert-butyl(dimethyl)silyl]-5-C-cyclohexyl-2,3-dideoxy-3-methyl-2-methylene-D-threo-pentonate
CID 10571228
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate
CID 10962326
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-4-hydroxy-3-methyl-2-methylidenepentanoate
CID 15316242
Methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenenonanoate
CID 44235240
methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate
CID 53483809
methyl (4S,5S)-3-hydroxy-4,8-dimethyl-2-methylidene-5-triethylsilyloxynon-8-enoate
CID 57522290
5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate
CID 101457034
methyl (4S,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate
CID 101953867
methyl (3R,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
CID 102092857
methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
CID 102092858

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate?
The IUPAC name of methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate (CID 101488292) is methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate.
What is the SMILES notation for methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate?
The canonical SMILES for methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate is C=C(C(=O)OC)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate?
The InChIKey is XTBMRDAMFQONMY-OWYHZJEWSA-N. The full InChI is InChI=1S/C22H46O5Si2/c1-15(18(23)16(2)20(24)25-10)19(27-29(13,14)22(7,8)9)17(3)26-28(11,12)21(4,5)6/h15,17-19,23H,2H2,1,3-14H3/t15-,17-,18-,19+/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate?
methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate has a molecular weight of 446.78 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate is sourced from PubChem (CID 101488292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).