(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C25H40O5 — CID 143150269

IUPAC(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC1=C\[C@H](CO[C@H]2CCC[C@@H](C)O2)[C@@H](C)OC(=O)CCCCCC[C@@H](C)C(=O)\C=C\1
InChIInChI=1S/C25H40O5/c1-18-14-15-23(26)19(2)10-7-5-6-8-12-24(27)30-21(4)22(16-18)17-28-25-13-9-11-20(3)29-25/h14-16,19-22,25H,5-13,17H2,1-4H3/b15-14+,18-16+/t19-,20-,21-,22-,25-/m1/s1
InChIKeyJJJNNMWCDBSDHM-PHOAIOFYSA-N
MW420.59 g/mol
LogP5.53
Rot. Bonds3

About (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 143150269) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID143150269
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC1=C\[C@H](CO[C@H]2CCC[C@@H](C)O2)[C@@H](C)OC(=O)CCCCCC[C@@H](C)C(=O)\C=C\1
InChIInChI=1S/C25H40O5/c1-18-14-15-23(26)19(2)10-7-5-6-8-12-24(27)30-21(4)22(16-18)17-28-25-13-9-11-20(3)29-25/h14-16,19-22,25H,5-13,17H2,1-4H3/b15-14+,18-16+/t19-,20-,21-,22-,25-/m1/s1
InChIKeyJJJNNMWCDBSDHM-PHOAIOFYSA-N
XLogP5.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 143150269) is (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC1=C\[C@H](CO[C@H]2CCC[C@@H](C)O2)[C@@H](C)OC(=O)CCCCCC[C@@H](C)C(=O)\C=C\1.
What is the InChIKey of (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is JJJNNMWCDBSDHM-PHOAIOFYSA-N. The full InChI is InChI=1S/C25H40O5/c1-18-14-15-23(26)19(2)10-7-5-6-8-12-24(27)30-21(4)22(16-18)17-28-25-13-9-11-20(3)29-25/h14-16,19-22,25H,5-13,17H2,1-4H3/b15-14+,18-16+/t19-,20-,21-,22-,25-/m1/s1.
What are the key properties of (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 420.59 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 143150269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).