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

C22H42O5Si — CID 167539606

IUPACethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-10-24-20(23)14-12-11-13-17(3)25-21-19(15-16(2)18(4)26-21)27-28(8,9)22(5,6)7/h12,14,16-19,21H,10-11,13,15H2,1-9H3/b14-12-/t16-,17-,18+,19-,21-/m1/s1
InChIKeyAZQUMDQXBYIZPC-MWEQULDGSA-N
MW414.66 g/mol
LogP5.45
Rot. Bonds9

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

ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate (PubChem CID 167539606) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
PubChem CID167539606
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Nameethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-10-24-20(23)14-12-11-13-17(3)25-21-19(15-16(2)18(4)26-21)27-28(8,9)22(5,6)7/h12,14,16-19,21H,10-11,13,15H2,1-9H3/b14-12-/t16-,17-,18+,19-,21-/m1/s1
InChIKeyAZQUMDQXBYIZPC-MWEQULDGSA-N
XLogP5.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.45
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 ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate (CID 167539606) is ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate is CCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is AZQUMDQXBYIZPC-MWEQULDGSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-10-24-20(23)14-12-11-13-17(3)25-21-19(15-16(2)18(4)26-21)27-28(8,9)22(5,6)7/h12,14,16-19,21H,10-11,13,15H2,1-9H3/b14-12-/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 167539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).