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

C25H32O8 — CID 24742035

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCCCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChIInChI=1S/C25H32O8/c1-5-15-31-21(29)18-8-12-24-13-10-19(25(24,14-9-18)32-17(3)26)23(4,33-22(24)30)11-6-7-16(2)20(27)28/h6-8,11,19H,5,9-10,12-15H2,1-4H3,(H,27,28)/b11-6+,16-7+/t19-,23+,24+,25-/m0/s1
InChIKeyNLPJWGSTIVAIDY-XHFMZKHVSA-N
MW460.52 g/mol
LogP3.65
Rot. Bonds7

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

(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 24742035) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID24742035
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCCCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChIInChI=1S/C25H32O8/c1-5-15-31-21(29)18-8-12-24-13-10-19(25(24,14-9-18)32-17(3)26)23(4,33-22(24)30)11-6-7-16(2)20(27)28/h6-8,11,19H,5,9-10,12-15H2,1-4H3,(H,27,28)/b11-6+,16-7+/t19-,23+,24+,25-/m0/s1
InChIKeyNLPJWGSTIVAIDY-XHFMZKHVSA-N
XLogP3.65
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-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,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 24742035) is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is CCCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is NLPJWGSTIVAIDY-XHFMZKHVSA-N. The full InChI is InChI=1S/C25H32O8/c1-5-15-31-21(29)18-8-12-24-13-10-19(25(24,14-9-18)32-17(3)26)23(4,33-22(24)30)11-6-7-16(2)20(27)28/h6-8,11,19H,5,9-10,12-15H2,1-4H3,(H,27,28)/b11-6+,16-7+/t19-,23+,24+,25-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 460.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 24742035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).