[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate

C26H42O6 — CID 59748853

IUPAC[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate
SMILESC=C(CCC)OO[C@H]1CC[C@@]2(C)C(CC(O)C3C2OC[C@@]2(C)C3CC[C@@H]2OC(=O)CC)C1
InChIInChI=1S/C26H42O6/c1-6-8-16(3)31-32-18-11-12-25(4)17(13-18)14-20(27)23-19-9-10-21(30-22(28)7-2)26(19,5)15-29-24(23)25/h17-21,23-24,27H,3,6-15H2,1-2,4-5H3/t17?,18-,19?,20?,21-,23?,24?,25-,26-/m0/s1
InChIKeyMOWOZAXOHCFHLG-JLWJGBHCSA-N
MW450.62 g/mol
LogP4.94
Rot. Bonds7

About [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate

[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate (PubChem CID 59748853) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate.

Molecular Properties

Compound Name[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate
PubChem CID59748853
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate
SMILESC=C(CCC)OO[C@H]1CC[C@@]2(C)C(CC(O)C3C2OC[C@@]2(C)C3CC[C@@H]2OC(=O)CC)C1
InChIInChI=1S/C26H42O6/c1-6-8-16(3)31-32-18-11-12-25(4)17(13-18)14-20(27)23-19-9-10-21(30-22(28)7-2)26(19,5)15-29-24(23)25/h17-21,23-24,27H,3,6-15H2,1-2,4-5H3/t17?,18-,19?,20?,21-,23?,24?,25-,26-/m0/s1
InChIKeyMOWOZAXOHCFHLG-JLWJGBHCSA-N
XLogP4.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate?
The IUPAC name of [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate (CID 59748853) is [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate.
What is the SMILES notation for [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate?
The canonical SMILES for [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate is C=C(CCC)OO[C@H]1CC[C@@]2(C)C(CC(O)C3C2OC[C@@]2(C)C3CC[C@@H]2OC(=O)CC)C1.
What is the InChIKey of [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate?
The InChIKey is MOWOZAXOHCFHLG-JLWJGBHCSA-N. The full InChI is InChI=1S/C26H42O6/c1-6-8-16(3)31-32-18-11-12-25(4)17(13-18)14-20(27)23-19-9-10-21(30-22(28)7-2)26(19,5)15-29-24(23)25/h17-21,23-24,27H,3,6-15H2,1-2,4-5H3/t17?,18-,19?,20?,21-,23?,24?,25-,26-/m0/s1.
What are the key properties of [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate?
[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate has a molecular weight of 450.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate is sourced from PubChem (CID 59748853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).