[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate

C20H32O4Si — CID 10970538

IUPAC[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate
SMILESCC[C@H]1O[C@@H]([C@@H](C/C=C/C#C[Si](C)(C)C)OC(C)=O)C/C=C\C[C@H]1O
InChIInChI=1S/C20H32O4Si/c1-6-18-17(22)12-9-10-14-20(24-18)19(23-16(2)21)13-8-7-11-15-25(3,4)5/h7-10,17-20,22H,6,12-14H2,1-5H3/b8-7+,10-9-/t17-,18-,19-,20-/m1/s1
InChIKeyBDOWRDCNAOJXIM-QNYFUIGPSA-N
MW364.56 g/mol
LogP3.62
Rot. Bonds5

About [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate

[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate (PubChem CID 10970538) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate.

Molecular Properties

Compound Name[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate
PubChem CID10970538
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Name[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate
SMILESCC[C@H]1O[C@@H]([C@@H](C/C=C/C#C[Si](C)(C)C)OC(C)=O)C/C=C\C[C@H]1O
InChIInChI=1S/C20H32O4Si/c1-6-18-17(22)12-9-10-14-20(24-18)19(23-16(2)21)13-8-7-11-15-25(3,4)5/h7-10,17-20,22H,6,12-14H2,1-5H3/b8-7+,10-9-/t17-,18-,19-,20-/m1/s1
InChIKeyBDOWRDCNAOJXIM-QNYFUIGPSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(Z,1R)-1-[(2R,3R,5Z)-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 54608568
[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
CID 10924301
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
(E)-1-[(5Z)-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 6303082
(1R)-1-[(2R,3R)-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 6712534
(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-tri(propan-2-yl)silyloxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol
CID 10951885
(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol
CID 11103330
(E,1R)-1-[(2R,3R,5Z,8R)-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 11729817
(E,1S)-1-[(2R,3R,5Z,8R)-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 11812172
[(4S,5S,7Z)-9-hydroxy-5-[(3R,4R)-4-triethylsilyloxyhept-6-en-3-yl]oxynona-1,7-dien-4-yl] acetate
CID 177520991

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate?
The IUPAC name of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate (CID 10970538) is [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate.
What is the SMILES notation for [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate?
The canonical SMILES for [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate is CC[C@H]1O[C@@H]([C@@H](C/C=C/C#C[Si](C)(C)C)OC(C)=O)C/C=C\C[C@H]1O.
What is the InChIKey of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate?
The InChIKey is BDOWRDCNAOJXIM-QNYFUIGPSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-6-18-17(22)12-9-10-14-20(24-18)19(23-16(2)21)13-8-7-11-15-25(3,4)5/h7-10,17-20,22H,6,12-14H2,1-5H3/b8-7+,10-9-/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate?
[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate has a molecular weight of 364.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate is sourced from PubChem (CID 10970538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).