(2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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

C26H36O5 — CID 90644858

IUPAC(2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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]3[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]4[C@H](C)CCO[C@@]4(C)[C@@H]3C(C)=C[C@@H]2C1
InChIInChI=1S/C26H36O5/c1-15-9-10-19-18(13-15)14-17(3)23-22(19)24(29)20(7-5-6-8-21(27)28)31-25-16(2)11-12-30-26(23,25)4/h5-9,14,16,18-20,22-25,29H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25-,26+/m1/s1
InChIKeyPGBJDDGVFZUUMK-GRMCZHRFSA-N
MW428.57 g/mol
LogP4.29
Rot. Bonds3

About (2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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 90644858) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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 CID90644858
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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]3[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]4[C@H](C)CCO[C@@]4(C)[C@@H]3C(C)=C[C@@H]2C1
InChIInChI=1S/C26H36O5/c1-15-9-10-19-18(13-15)14-17(3)23-22(19)24(29)20(7-5-6-8-21(27)28)31-25-16(2)11-12-30-26(23,25)4/h5-9,14,16,18-20,22-25,29H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25-,26+/m1/s1
InChIKeyPGBJDDGVFZUUMK-GRMCZHRFSA-N
XLogP4.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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 90644858) is (2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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]3[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]4[C@H](C)CCO[C@@]4(C)[C@@H]3C(C)=C[C@@H]2C1.
What is the InChIKey of (2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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 PGBJDDGVFZUUMK-GRMCZHRFSA-N. The full InChI is InChI=1S/C26H36O5/c1-15-9-10-19-18(13-15)14-17(3)23-22(19)24(29)20(7-5-6-8-21(27)28)31-25-16(2)11-12-30-26(23,25)4/h5-9,14,16,18-20,22-25,29H,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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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 428.57 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2S,6R,7R,9R,10S,11S,12R,17R)-10-hydroxy-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 90644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).