ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate

C26H50O6Si — CID 138978688

IUPACethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate
SMILESCCOC(=O)CCCCCCC[C@H]1O[C@@H]([C@H](CO)OC2(C)CC2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O6Si/c1-8-29-24(28)15-13-11-9-10-12-14-20-22(32-33(6,7)25(2,3)4)18-21(30-20)23(19-27)31-26(5)16-17-26/h20-23,27H,8-19H2,1-7H3/t20-,21-,22+,23+/m1/s1
InChIKeyKKRVSPPAUZPCBH-LUKWVAJMSA-N
MW486.77 g/mol
LogP5.76
Rot. Bonds15

About ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate

ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate (PubChem CID 138978688) has the molecular formula C26H50O6Si and a molecular weight of 486.77 g/mol. Its IUPAC name is ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate.

Molecular Properties

Compound Nameethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate
PubChem CID138978688
Molecular FormulaC26H50O6Si
Molecular Weight486.77 g/mol
Exact Mass486.34
IUPAC Nameethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate
SMILESCCOC(=O)CCCCCCC[C@H]1O[C@@H]([C@H](CO)OC2(C)CC2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O6Si/c1-8-29-24(28)15-13-11-9-10-12-14-20-22(32-33(6,7)25(2,3)4)18-21(30-20)23(19-27)31-26(5)16-17-26/h20-23,27H,8-19H2,1-7H3/t20-,21-,22+,23+/m1/s1
InChIKeyKKRVSPPAUZPCBH-LUKWVAJMSA-N
XLogP5.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 55.76
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'}

Analyze ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxypropyl]oxolan-2-one
CID 10779889
(5S)-5-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyhexyl]oxolan-2-one
CID 134872932
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane
CID 18658599
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane
CID 22817080
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane
CID 22825830
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane
CID 22986332
[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916207
9-[Tert-butyl(dimethyl)silyl]oxy-9-(oxolan-2-yl)nonanoic acid
CID 70006184
(12R)-12-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-12-hydroxydodecanoic acid
CID 72198045
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane
CID 87526044
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane
CID 87526052

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate?
The IUPAC name of ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate (CID 138978688) is ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate.
What is the SMILES notation for ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate?
The canonical SMILES for ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate is CCOC(=O)CCCCCCC[C@H]1O[C@@H]([C@H](CO)OC2(C)CC2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate?
The InChIKey is KKRVSPPAUZPCBH-LUKWVAJMSA-N. The full InChI is InChI=1S/C26H50O6Si/c1-8-29-24(28)15-13-11-9-10-12-14-20-22(32-33(6,7)25(2,3)4)18-21(30-20)23(19-27)31-26(5)16-17-26/h20-23,27H,8-19H2,1-7H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate?
ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate has a molecular weight of 486.77 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-2-hydroxy-1-(1-methylcyclopropyl)oxyethyl]oxolan-2-yl]octanoate is sourced from PubChem (CID 138978688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).