[(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate

C28H44O5 — CID 162971437

IUPAC[(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@@H]3[C@@H]4[C@H](C[C@H](C)C(=O)[C@@H]42)[C@H](C)CO[C@]13C
InChIInChI=1S/C28H44O5/c1-6-7-8-9-10-11-23(29)33-22-13-12-17(2)14-21-25-24-20(15-18(3)26(25)30)19(4)16-31-28(22,5)27(24)32-21/h12,18-22,24-25,27H,6-11,13-16H2,1-5H3/b17-12-/t18-,19+,20+,21+,22-,24+,25+,27+,28+/m0/s1
InChIKeyDYSXWOGOOCJDGH-LLEAXDPJSA-N
MW460.66 g/mol
LogP5.65
Rot. Bonds7

About [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate

[(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate (PubChem CID 162971437) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate
PubChem CID162971437
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name[(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@@H]3[C@@H]4[C@H](C[C@H](C)C(=O)[C@@H]42)[C@H](C)CO[C@]13C
InChIInChI=1S/C28H44O5/c1-6-7-8-9-10-11-23(29)33-22-13-12-17(2)14-21-25-24-20(15-18(3)26(25)30)19(4)16-31-28(22,5)27(24)32-21/h12,18-22,24-25,27H,6-11,13-16H2,1-5H3/b17-12-/t18-,19+,20+,21+,22-,24+,25+,27+,28+/m0/s1
InChIKeyDYSXWOGOOCJDGH-LLEAXDPJSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate?
The IUPAC name of [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate (CID 162971437) is [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate.
What is the SMILES notation for [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate?
The canonical SMILES for [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate is CCCCCCCC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@@H]3[C@@H]4[C@H](C[C@H](C)C(=O)[C@@H]42)[C@H](C)CO[C@]13C.
What is the InChIKey of [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate?
The InChIKey is DYSXWOGOOCJDGH-LLEAXDPJSA-N. The full InChI is InChI=1S/C28H44O5/c1-6-7-8-9-10-11-23(29)33-22-13-12-17(2)14-21-25-24-20(15-18(3)26(25)30)19(4)16-31-28(22,5)27(24)32-21/h12,18-22,24-25,27H,6-11,13-16H2,1-5H3/b17-12-/t18-,19+,20+,21+,22-,24+,25+,27+,28+/m0/s1.
What are the key properties of [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate?
[(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate has a molecular weight of 460.66 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S,7R,8S,11R,12S,14E,17R)-5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] octanoate is sourced from PubChem (CID 162971437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).