ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate

C20H38O5Si — CID 71484357

IUPACethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(C)=O
InChIInChI=1S/C20H38O5Si/c1-11-23-19(22)15(3)12-14(2)18(16(4)13-24-17(5)21)25-26(9,10)20(6,7)8/h12,14,16,18H,11,13H2,1-10H3/b15-12+/t14-,16+,18-/m1/s1
InChIKeyHUSAUPBYLQHAQT-CASTWZNYSA-N
MW386.61 g/mol
LogP4.72
Rot. Bonds9

About ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate

ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate (PubChem CID 71484357) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate
PubChem CID71484357
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Nameethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(C)=O
InChIInChI=1S/C20H38O5Si/c1-11-23-19(22)15(3)12-14(2)18(16(4)13-24-17(5)21)25-26(9,10)20(6,7)8/h12,14,16,18H,11,13H2,1-10H3/b15-12+/t14-,16+,18-/m1/s1
InChIKeyHUSAUPBYLQHAQT-CASTWZNYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.72
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 (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate (CID 71484357) is ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(C)=O.
What is the InChIKey of ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate?
The InChIKey is HUSAUPBYLQHAQT-CASTWZNYSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-11-23-19(22)15(3)12-14(2)18(16(4)13-24-17(5)21)25-26(9,10)20(6,7)8/h12,14,16,18H,11,13H2,1-10H3/b15-12+/t14-,16+,18-/m1/s1.
What are the key properties of ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate?
ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate has a molecular weight of 386.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R,6S)-7-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-2-enoate is sourced from PubChem (CID 71484357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).