5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one

C29H52O5Si — CID 11214370

IUPAC5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
SMILESCCCCCC/C=C/CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@@H](C3CCC(=O)O3)O2)O1
InChIInChI=1S/C29H52O5Si/c1-7-8-9-10-11-12-13-14-15-27(34-35(5,6)29(2,3)4)26-19-18-23(32-26)22-16-17-24(31-22)25-20-21-28(30)33-25/h12-13,22-27H,7-11,14-21H2,1-6H3/b13-12+/t22-,23-,24-,25?,26+,27+/m0/s1
InChIKeySXRJFMKQTRWMCV-TXESIXQISA-N
MW508.82 g/mol
LogP7.48
Rot. Bonds13

About 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one

5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one (PubChem CID 11214370) has the molecular formula C29H52O5Si and a molecular weight of 508.82 g/mol. Its IUPAC name is 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
PubChem CID11214370
Molecular FormulaC29H52O5Si
Molecular Weight508.82 g/mol
Exact Mass508.36
IUPAC Name5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
SMILESCCCCCC/C=C/CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@@H](C3CCC(=O)O3)O2)O1
InChIInChI=1S/C29H52O5Si/c1-7-8-9-10-11-12-13-14-15-27(34-35(5,6)29(2,3)4)26-19-18-23(32-26)22-16-17-24(31-22)25-20-21-28(30)33-25/h12-13,22-27H,7-11,14-21H2,1-6H3/b13-12+/t22-,23-,24-,25?,26+,27+/m0/s1
InChIKeySXRJFMKQTRWMCV-TXESIXQISA-N
XLogP7.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate
CID 134851702
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
CID 134939602
12-(5-Ethyl-2-tetrahydrofuranyl)-12-trimethylsilyloxy-9(Z)-dodecenoic acid,methyl ester
CID 5366685
methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate
CID 10431000
(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one
CID 10596921
methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate
CID 10604703
(5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one
CID 10739555
(2R,3aR,7aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
CID 11221975
(5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-one
CID 11338453
[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
CID 11858543
(2R,3aR,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101950827

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one?
The IUPAC name of 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one (CID 11214370) is 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one.
What is the SMILES notation for 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one?
The canonical SMILES for 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one is CCCCCC/C=C/CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@@H](C3CCC(=O)O3)O2)O1.
What is the InChIKey of 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one?
The InChIKey is SXRJFMKQTRWMCV-TXESIXQISA-N. The full InChI is InChI=1S/C29H52O5Si/c1-7-8-9-10-11-12-13-14-15-27(34-35(5,6)29(2,3)4)26-19-18-23(32-26)22-16-17-24(31-22)25-20-21-28(30)33-25/h12-13,22-27H,7-11,14-21H2,1-6H3/b13-12+/t22-,23-,24-,25?,26+,27+/m0/s1.
What are the key properties of 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one?
5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one has a molecular weight of 508.82 g/mol, XLogP of 7.48, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one is sourced from PubChem (CID 11214370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).