ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate

C24H42O6Si — CID 11691025

IUPACethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate
SMILESCCOC(=O)/C=C/C(O)C#CC1(CCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C24H42O6Si/c1-8-27-22(26)14-13-21(25)15-17-24(28-18-19-29-24)16-11-9-10-12-20(2)30-31(6,7)23(3,4)5/h13-14,20-21,25H,8-12,16,18-19H2,1-7H3/b14-13+/t20-,21?/m0/s1
InChIKeyZRNRXZAKHZFGPY-YMFVNDIESA-N
MW454.68 g/mol
LogP4.57
Rot. Bonds11

About ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate

ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate (PubChem CID 11691025) has the molecular formula C24H42O6Si and a molecular weight of 454.68 g/mol. Its IUPAC name is ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate.

Molecular Properties

Compound Nameethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate
PubChem CID11691025
Molecular FormulaC24H42O6Si
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Nameethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate
SMILESCCOC(=O)/C=C/C(O)C#CC1(CCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C24H42O6Si/c1-8-27-22(26)14-13-21(25)15-17-24(28-18-19-29-24)16-11-9-10-12-20(2)30-31(6,7)23(3,4)5/h13-14,20-21,25H,8-12,16,18-19H2,1-7H3/b14-13+/t20-,21?/m0/s1
InChIKeyZRNRXZAKHZFGPY-YMFVNDIESA-N
XLogP4.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
CID 139249722
1,3-Dioxolan-4-propenoic acid, 2,2-dimethyl-5-[2-(t-butyldimethylsilyloxy)propyl]-
CID 5366930
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027069
(1R,7S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90730663
(1R,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 159458320
ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate
CID 10994849

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate?
The IUPAC name of ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate (CID 11691025) is ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate.
What is the SMILES notation for ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate?
The canonical SMILES for ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate is CCOC(=O)/C=C/C(O)C#CC1(CCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCCO1.
What is the InChIKey of ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate?
The InChIKey is ZRNRXZAKHZFGPY-YMFVNDIESA-N. The full InChI is InChI=1S/C24H42O6Si/c1-8-27-22(26)14-13-21(25)15-17-24(28-18-19-29-24)16-11-9-10-12-20(2)30-31(6,7)23(3,4)5/h13-14,20-21,25H,8-12,16,18-19H2,1-7H3/b14-13+/t20-,21?/m0/s1.
What are the key properties of ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate?
ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate has a molecular weight of 454.68 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate is sourced from PubChem (CID 11691025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).