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

C25H48O5Si — CID 167640626

IUPACtert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate
SMILESC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)O[C@H]1C
InChIInChI=1S/C25H48O5Si/c1-18-17-20(30-31(11,12)24(6,7)8)22(27-19(18)2)29-25(9,10)16-14-13-15-21(26)28-23(3,4)5/h13,15,18-20,22H,14,16-17H2,1-12H3/b15-13+/t18-,19+,20-,22+/m1/s1
InChIKeyPCRRJYVHYSJYCI-OFRBWGCESA-N
MW456.74 g/mol
LogP6.62
Rot. Bonds8

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

tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate (PubChem CID 167640626) has the molecular formula C25H48O5Si and a molecular weight of 456.74 g/mol. Its IUPAC name is tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate
PubChem CID167640626
Molecular FormulaC25H48O5Si
Molecular Weight456.74 g/mol
Exact Mass456.33
IUPAC Nametert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate
SMILESC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)O[C@H]1C
InChIInChI=1S/C25H48O5Si/c1-18-17-20(30-31(11,12)24(6,7)8)22(27-19(18)2)29-25(9,10)16-14-13-15-21(26)28-23(3,4)5/h13,15,18-20,22H,14,16-17H2,1-12H3/b15-13+/t18-,19+,20-,22+/m1/s1
InChIKeyPCRRJYVHYSJYCI-OFRBWGCESA-N
XLogP6.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 56.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate?
The IUPAC name of tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate (CID 167640626) is tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate?
The canonical SMILES for tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate is C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)O[C@H]1C.
What is the InChIKey of tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate?
The InChIKey is PCRRJYVHYSJYCI-OFRBWGCESA-N. The full InChI is InChI=1S/C25H48O5Si/c1-18-17-20(30-31(11,12)24(6,7)8)22(27-19(18)2)29-25(9,10)16-14-13-15-21(26)28-23(3,4)5/h13,15,18-20,22H,14,16-17H2,1-12H3/b15-13+/t18-,19+,20-,22+/m1/s1.
What are the key properties of tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate?
tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate has a molecular weight of 456.74 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-[(2S,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxy-6-methylhept-2-enoate is sourced from PubChem (CID 167640626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).