[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate

C24H38O4 — CID 23427139

IUPAC[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31
InChIInChI=1S/C24H38O4/c1-6-8-19(25)28-22-15(3)12-17-16(4)13-26-24(5)10-7-9-14(2)11-18-21(22)20(17)23(24)27-18/h9,15-18,20-23H,6-8,10-13H2,1-5H3/b14-9-/t15-,16+,17+,18+,20+,21+,22-,23+,24+/m1/s1
InChIKeyGRBBMLGQMUNLFS-RQZIBGQGSA-N
MW390.56 g/mol
LogP4.91
Rot. Bonds3

About [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate

[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate (PubChem CID 23427139) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate
PubChem CID23427139
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31
InChIInChI=1S/C24H38O4/c1-6-8-19(25)28-22-15(3)12-17-16(4)13-26-24(5)10-7-9-14(2)11-18-21(22)20(17)23(24)27-18/h9,15-18,20-23H,6-8,10-13H2,1-5H3/b14-9-/t15-,16+,17+,18+,20+,21+,22-,23+,24+/m1/s1
InChIKeyGRBBMLGQMUNLFS-RQZIBGQGSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate?
The IUPAC name of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate (CID 23427139) is [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate.
What is the SMILES notation for [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate?
The canonical SMILES for [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate is CCCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31.
What is the InChIKey of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate?
The InChIKey is GRBBMLGQMUNLFS-RQZIBGQGSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-8-19(25)28-22-15(3)12-17-16(4)13-26-24(5)10-7-9-14(2)11-18-21(22)20(17)23(24)27-18/h9,15-18,20-23H,6-8,10-13H2,1-5H3/b14-9-/t15-,16+,17+,18+,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate?
[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate has a molecular weight of 390.56 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate is sourced from PubChem (CID 23427139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).