methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate

C23H48O4Si2 — CID 11113064

IUPACmethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate
SMILESC=C[C@H](C[C@H](CC(=O)OC)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-14-20(26-28(12,13)23(8,9)10)15-21(16-22(24)25-11)27-29(17(2)3,18(4)5)19(6)7/h14,17-21H,1,15-16H2,2-13H3/t20-,21-/m1/s1
InChIKeyXGGQBJSHGMVHFE-NHCUHLMSSA-N
MW444.81 g/mol
LogP7.08
Rot. Bonds12

About methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate

methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate (PubChem CID 11113064) has the molecular formula C23H48O4Si2 and a molecular weight of 444.81 g/mol. Its IUPAC name is methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate
PubChem CID11113064
Molecular FormulaC23H48O4Si2
Molecular Weight444.81 g/mol
Exact Mass444.31
IUPAC Namemethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate
SMILESC=C[C@H](C[C@H](CC(=O)OC)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-14-20(26-28(12,13)23(8,9)10)15-21(16-22(24)25-11)27-29(17(2)3,18(4)5)19(6)7/h14,17-21H,1,15-16H2,2-13H3/t20-,21-/m1/s1
InChIKeyXGGQBJSHGMVHFE-NHCUHLMSSA-N
XLogP7.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
CID 146162789
methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 10883940
ethyl (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11015964
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate?
The IUPAC name of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate (CID 11113064) is methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate.
What is the SMILES notation for methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate?
The canonical SMILES for methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate is C=C[C@H](C[C@H](CC(=O)OC)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate?
The InChIKey is XGGQBJSHGMVHFE-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H48O4Si2/c1-14-20(26-28(12,13)23(8,9)10)15-21(16-22(24)25-11)27-29(17(2)3,18(4)5)19(6)7/h14,17-21H,1,15-16H2,2-13H3/t20-,21-/m1/s1.
What are the key properties of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate?
methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate has a molecular weight of 444.81 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate is sourced from PubChem (CID 11113064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).