methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate

C28H54O6Si2 — CID 171634847

IUPACmethyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
SMILESCOC(=O)CCC(/C=C/[C@H]1[C@@H](CCOC(C)=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O6Si2/c1-21(29)32-20-19-22-13-17-25(34-36(11,12)28(5,6)7)24(22)16-14-23(15-18-26(30)31-8)33-35(9,10)27(2,3)4/h14,16,22-25H,13,15,17-20H2,1-12H3/b16-14+/t22-,23?,24+,25+/m1/s1
InChIKeySPAKYHKRSBERCE-WWCIAKDVSA-N
MW542.91 g/mol
LogP7.26
Rot. Bonds12

About methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate

methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (PubChem CID 171634847) has the molecular formula C28H54O6Si2 and a molecular weight of 542.91 g/mol. Its IUPAC name is methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
PubChem CID171634847
Molecular FormulaC28H54O6Si2
Molecular Weight542.91 g/mol
Exact Mass542.35
IUPAC Namemethyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
SMILESCOC(=O)CCC(/C=C/[C@H]1[C@@H](CCOC(C)=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O6Si2/c1-21(29)32-20-19-22-13-17-25(34-36(11,12)28(5,6)7)24(22)16-14-23(15-18-26(30)31-8)33-35(9,10)27(2,3)4/h14,16,22-25H,13,15,17-20H2,1-12H3/b16-14+/t22-,23?,24+,25+/m1/s1
InChIKeySPAKYHKRSBERCE-WWCIAKDVSA-N
XLogP7.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The IUPAC name of methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (CID 171634847) is methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.
What is the SMILES notation for methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The canonical SMILES for methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is COC(=O)CCC(/C=C/[C@H]1[C@@H](CCOC(C)=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The InChIKey is SPAKYHKRSBERCE-WWCIAKDVSA-N. The full InChI is InChI=1S/C28H54O6Si2/c1-21(29)32-20-19-22-13-17-25(34-36(11,12)28(5,6)7)24(22)16-14-23(15-18-26(30)31-8)33-35(9,10)27(2,3)4/h14,16,22-25H,13,15,17-20H2,1-12H3/b16-14+/t22-,23?,24+,25+/m1/s1.
What are the key properties of methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate has a molecular weight of 542.91 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(1R,2R,5S)-2-(2-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is sourced from PubChem (CID 171634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).