tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate

C24H46O6Si — CID 174031467

IUPACtert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate
SMILESC[C@@H]1O[C@@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)[C@H](O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O6Si/c1-17-19(30-31(10,11)23(5,6)7)16-18(25)21(27-17)29-24(8,9)15-13-12-14-20(26)28-22(2,3)4/h12,14,17-19,21,25H,13,15-16H2,1-11H3/b14-12+/t17-,18+,19?,21-/m0/s1
InChIKeyVMCVXCDLLSRTOP-MGXOWBGXSA-N
MW458.71 g/mol
LogP5.35
Rot. Bonds8

About tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate

tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate (PubChem CID 174031467) has the molecular formula C24H46O6Si and a molecular weight of 458.71 g/mol. Its IUPAC name is tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate
PubChem CID174031467
Molecular FormulaC24H46O6Si
Molecular Weight458.71 g/mol
Exact Mass458.31
IUPAC Nametert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate
SMILESC[C@@H]1O[C@@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)[C@H](O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O6Si/c1-17-19(30-31(10,11)23(5,6)7)16-18(25)21(27-17)29-24(8,9)15-13-12-14-20(26)28-22(2,3)4/h12,14,17-19,21,25H,13,15-16H2,1-11H3/b14-12+/t17-,18+,19?,21-/m0/s1
InChIKeyVMCVXCDLLSRTOP-MGXOWBGXSA-N
XLogP5.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
The IUPAC name of tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate (CID 174031467) is tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
The canonical SMILES for tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate is C[C@@H]1O[C@@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)[C@H](O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
The InChIKey is VMCVXCDLLSRTOP-MGXOWBGXSA-N. The full InChI is InChI=1S/C24H46O6Si/c1-17-19(30-31(10,11)23(5,6)7)16-18(25)21(27-17)29-24(8,9)15-13-12-14-20(26)28-22(2,3)4/h12,14,17-19,21,25H,13,15-16H2,1-11H3/b14-12+/t17-,18+,19?,21-/m0/s1.
What are the key properties of tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate has a molecular weight of 458.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-[(2S,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate is sourced from PubChem (CID 174031467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).