(2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid

C22H28O7 — CID 10894737

IUPAC(2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C22H28O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,16-17,24H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t16-,17+,20-,21+,22+/m1/s1
InChIKeyGFNSUMXEBWZIRI-OXLLHMEESA-N
MW404.46 g/mol
LogP2.69
Rot. Bonds4

About (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 10894737) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID10894737
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C22H28O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,16-17,24H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t16-,17+,20-,21+,22+/m1/s1
InChIKeyGFNSUMXEBWZIRI-OXLLHMEESA-N
XLogP2.69
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 10894737) is (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid is CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O.
What is the InChIKey of (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is GFNSUMXEBWZIRI-OXLLHMEESA-N. The full InChI is InChI=1S/C22H28O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,16-17,24H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t16-,17+,20-,21+,22+/m1/s1.
What are the key properties of (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 404.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 10894737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).