(2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid

C26H36O6 — CID 90644857

IUPAC(2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid
SMILESCC1=CC[C@@H]2[C@H](C=C(C)[C@H]3[C@]4(C)OCC[C@@H](C)[C@H]4O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]23O)C1
InChIInChI=1S/C26H36O6/c1-15-9-10-19-18(13-15)14-17(3)22-25(4)24(16(2)11-12-31-25)32-20(23(29)26(19,22)30)7-5-6-8-21(27)28/h5-9,14,16,18-20,22-24,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1
InChIKeyROAXMKARTPGXAB-ITGIICLMSA-N
MW444.57 g/mol
LogP3.41
Rot. Bonds3

About (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid (PubChem CID 90644857) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid
PubChem CID90644857
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid
SMILESCC1=CC[C@@H]2[C@H](C=C(C)[C@H]3[C@]4(C)OCC[C@@H](C)[C@H]4O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]23O)C1
InChIInChI=1S/C26H36O6/c1-15-9-10-19-18(13-15)14-17(3)22-25(4)24(16(2)11-12-31-25)32-20(23(29)26(19,22)30)7-5-6-8-21(27)28/h5-9,14,16,18-20,22-24,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1
InChIKeyROAXMKARTPGXAB-ITGIICLMSA-N
XLogP3.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid (CID 90644857) is (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid is CC1=CC[C@@H]2[C@H](C=C(C)[C@H]3[C@]4(C)OCC[C@@H](C)[C@H]4O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]23O)C1.
What is the InChIKey of (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid?
The InChIKey is ROAXMKARTPGXAB-ITGIICLMSA-N. The full InChI is InChI=1S/C26H36O6/c1-15-9-10-19-18(13-15)14-17(3)22-25(4)24(16(2)11-12-31-25)32-20(23(29)26(19,22)30)7-5-6-8-21(27)28/h5-9,14,16,18-20,22-24,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1.
What are the key properties of (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid has a molecular weight of 444.57 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,2S,6R,7R,9R,10R,11R,12R,17S)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 90644857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).