[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate

C20H32O4Si — CID 11405870

IUPAC[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
SMILESCC/C=C/C[C@H](O)[C@H]1C[C@@H](OC(C)=O)[C@@H](C/C=C/C#C[Si](C)(C)C)O1
InChIInChI=1S/C20H32O4Si/c1-6-7-9-12-17(22)19-15-20(23-16(2)21)18(24-19)13-10-8-11-14-25(3,4)5/h7-10,17-20,22H,6,12-13,15H2,1-5H3/b9-7+,10-8+/t17-,18+,19+,20+/m0/s1
InChIKeyHXIHEACUAUVJMS-RNMZTOGXSA-N
MW364.56 g/mol
LogP3.62
Rot. Bonds7

About [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate

[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate (PubChem CID 11405870) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
PubChem CID11405870
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Name[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
SMILESCC/C=C/C[C@H](O)[C@H]1C[C@@H](OC(C)=O)[C@@H](C/C=C/C#C[Si](C)(C)C)O1
InChIInChI=1S/C20H32O4Si/c1-6-7-9-12-17(22)19-15-20(23-16(2)21)18(24-19)13-10-8-11-14-25(3,4)5/h7-10,17-20,22H,6,12-13,15H2,1-5H3/b9-7+,10-8+/t17-,18+,19+,20+/m0/s1
InChIKeyHXIHEACUAUVJMS-RNMZTOGXSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078
1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 5212813
[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate
CID 162942096
[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
CID 643642
[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate
CID 163006775
[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
CID 162801105
[(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-5-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl] acetate
CID 163188309
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
(E,4S)-4-hydroxy-6-[(2R,3S,5R)-3-hydroxy-5-[(1R,3Z,6Z,9Z)-1-hydroxydodeca-3,6,9-trienyl]oxolan-2-yl]hex-5-enoic acid
CID 131841090
(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
CID 177338031
(4Z,7S,8E)-7-hydroxy-9-[(2R,3R,5S)-3-hydroxy-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]oxolan-2-yl]nona-4,8-dienoic acid
CID 131841021
(4Z,7R,8E)-7-hydroxy-9-[(2S,3R,5S)-3-hydroxy-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]oxolan-2-yl]nona-4,8-dienoic acid
CID 131841004

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate (CID 11405870) is [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate is CC/C=C/C[C@H](O)[C@H]1C[C@@H](OC(C)=O)[C@@H](C/C=C/C#C[Si](C)(C)C)O1.
What is the InChIKey of [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?
The InChIKey is HXIHEACUAUVJMS-RNMZTOGXSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-6-7-9-12-17(22)19-15-20(23-16(2)21)18(24-19)13-10-8-11-14-25(3,4)5/h7-10,17-20,22H,6,12-13,15H2,1-5H3/b9-7+,10-8+/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?
[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate has a molecular weight of 364.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11405870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).