(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C26H42O5 — CID 143625423

IUPAC(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@@H]1CCCC(C)CCC(=O)OCC(CO[C@H]2CCCC(C)O2)/C=C(C)/C=C/C1=O
InChIInChI=1S/C26H42O5/c1-5-23-10-6-8-19(2)13-15-25(28)29-17-22(16-20(3)12-14-24(23)27)18-30-26-11-7-9-21(4)31-26/h12,14,16,19,21-23,26H,5-11,13,15,17-18H2,1-4H3/b14-12+,20-16+/t19?,21?,22?,23-,26-/m1/s1
InChIKeyTYMQARCPGYFPTO-NLQKJKMNSA-N
MW434.62 g/mol
LogP5.78
Rot. Bonds4

About (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 143625423) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID143625423
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@@H]1CCCC(C)CCC(=O)OCC(CO[C@H]2CCCC(C)O2)/C=C(C)/C=C/C1=O
InChIInChI=1S/C26H42O5/c1-5-23-10-6-8-19(2)13-15-25(28)29-17-22(16-20(3)12-14-24(23)27)18-30-26-11-7-9-21(4)31-26/h12,14,16,19,21-23,26H,5-11,13,15,17-18H2,1-4H3/b14-12+,20-16+/t19?,21?,22?,23-,26-/m1/s1
InChIKeyTYMQARCPGYFPTO-NLQKJKMNSA-N
XLogP5.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-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)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 143625423) is (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@@H]1CCCC(C)CCC(=O)OCC(CO[C@H]2CCCC(C)O2)/C=C(C)/C=C/C1=O.
What is the InChIKey of (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is TYMQARCPGYFPTO-NLQKJKMNSA-N. The full InChI is InChI=1S/C26H42O5/c1-5-23-10-6-8-19(2)13-15-25(28)29-17-22(16-20(3)12-14-24(23)27)18-30-26-11-7-9-21(4)31-26/h12,14,16,19,21-23,26H,5-11,13,15,17-18H2,1-4H3/b14-12+,20-16+/t19?,21?,22?,23-,26-/m1/s1.
What are the key properties of (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 434.62 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 143625423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).