(2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid

C24H36O6 — CID 139589796

IUPAC(2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid
SMILESCC(/C=C/C=C/C=C/C=C/C(=O)O)=C\[C@@H](C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C
InChIInChI=1S/C24H36O6/c1-16(2)24(30-22-15-20(25)23(28)19(5)29-22)18(4)14-17(3)12-10-8-6-7-9-11-13-21(26)27/h6-14,16,18-20,22-25,28H,15H2,1-5H3,(H,26,27)/b8-6+,9-7+,12-10+,13-11+,17-14+/t18-,19-,20+,22+,23-,24+/m1/s1
InChIKeyZOGIGJKRUBEBDV-DYONNZCLSA-N
MW420.55 g/mol
LogP3.78
Rot. Bonds10

About (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid

(2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid (PubChem CID 139589796) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid
PubChem CID139589796
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid
SMILESCC(/C=C/C=C/C=C/C=C/C(=O)O)=C\[C@@H](C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C
InChIInChI=1S/C24H36O6/c1-16(2)24(30-22-15-20(25)23(28)19(5)29-22)18(4)14-17(3)12-10-8-6-7-9-11-13-21(26)27/h6-14,16,18-20,22-25,28H,15H2,1-5H3,(H,26,27)/b8-6+,9-7+,12-10+,13-11+,17-14+/t18-,19-,20+,22+,23-,24+/m1/s1
InChIKeyZOGIGJKRUBEBDV-DYONNZCLSA-N
XLogP3.78
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid (CID 139589796) is (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid is CC(/C=C/C=C/C=C/C=C/C(=O)O)=C\[C@@H](C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C.
What is the InChIKey of (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid?
The InChIKey is ZOGIGJKRUBEBDV-DYONNZCLSA-N. The full InChI is InChI=1S/C24H36O6/c1-16(2)24(30-22-15-20(25)23(28)19(5)29-22)18(4)14-17(3)12-10-8-6-7-9-11-13-21(26)27/h6-14,16,18-20,22-25,28H,15H2,1-5H3,(H,26,27)/b8-6+,9-7+,12-10+,13-11+,17-14+/t18-,19-,20+,22+,23-,24+/m1/s1.
What are the key properties of (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid?
(2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 420.55 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12R,13S)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 139589796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).