(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C26H42O5 — CID 143150220

IUPAC(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CCCCC(=O)OCC(COC2CCCC(C)O2)/C=C(C)/C=C/C(=O)[C@H](C)C1
InChIInChI=1S/C26H42O5/c1-5-22-10-6-7-11-25(28)29-17-23(18-30-26-12-8-9-21(4)31-26)15-19(2)13-14-24(27)20(3)16-22/h13-15,20-23,26H,5-12,16-18H2,1-4H3/b14-13+,19-15+/t20-,21?,22?,23?,26?/m1/s1
InChIKeyYIDQALIBVVLXLE-YAPYLYTQSA-N
MW434.62 g/mol
LogP5.78
Rot. Bonds4

About (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 143150220) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID143150220
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CCCCC(=O)OCC(COC2CCCC(C)O2)/C=C(C)/C=C/C(=O)[C@H](C)C1
InChIInChI=1S/C26H42O5/c1-5-22-10-6-7-11-25(28)29-17-23(18-30-26-12-8-9-21(4)31-26)15-19(2)13-14-24(27)20(3)16-22/h13-15,20-23,26H,5-12,16-18H2,1-4H3/b14-13+,19-15+/t20-,21?,22?,23?,26?/m1/s1
InChIKeyYIDQALIBVVLXLE-YAPYLYTQSA-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)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Launch Full Analysis

Related Compounds

5-O-alpha-L-rhamnosyltylactone
CID 139587164
7,16-Diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162954471
(4R,5S,6S,7S,9R,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162954472
ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
CID 10410456
[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 13066527
methyl 7-[(1R,2R,3R,5S)-5-acetoxy-2-((E)-3-oxo-1-octenyl)-3-(2-tetrahydropyranyloxy)cyclopentyl]heptanate
CID 22794411
[1-[3-(1,3-Dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate
CID 54071994
methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate
CID 56606155
methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 57057119
methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 57062841
methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 57159759
ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 57225718

Frequently Asked Questions

What is the IUPAC name of (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 143150220) is (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC1CCCCC(=O)OCC(COC2CCCC(C)O2)/C=C(C)/C=C/C(=O)[C@H](C)C1.
What is the InChIKey of (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is YIDQALIBVVLXLE-YAPYLYTQSA-N. The full InChI is InChI=1S/C26H42O5/c1-5-22-10-6-7-11-25(28)29-17-23(18-30-26-12-8-9-21(4)31-26)15-19(2)13-14-24(27)20(3)16-22/h13-15,20-23,26H,5-12,16-18H2,1-4H3/b14-13+,19-15+/t20-,21?,22?,23?,26?/m1/s1.
What are the key properties of (9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(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)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 143150220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).