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

C24H30O8 — CID 24755195

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCCOC(=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/C24H30O8/c1-5-30-20(28)17-8-12-23-13-10-18(24(23,14-9-17)31-16(3)25)22(4,32-21(23)29)11-6-7-15(2)19(26)27/h6-8,11,18H,5,9-10,12-14H2,1-4H3,(H,26,27)/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
InChIKeyGSKWIWOAUZQVES-KYNXZXPVSA-N
MW446.50 g/mol
LogP3.26
Rot. Bonds6

About (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 24755195) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID24755195
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCCOC(=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/C24H30O8/c1-5-30-20(28)17-8-12-23-13-10-18(24(23,14-9-17)31-16(3)25)22(4,32-21(23)29)11-6-7-15(2)19(26)27/h6-8,11,18H,5,9-10,12-14H2,1-4H3,(H,26,27)/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
InChIKeyGSKWIWOAUZQVES-KYNXZXPVSA-N
XLogP3.26
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.26
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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 24755195) is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-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-4-ethoxycarbonyl-9-methyl-11-oxo-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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is CCOC(=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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is GSKWIWOAUZQVES-KYNXZXPVSA-N. The full InChI is InChI=1S/C24H30O8/c1-5-30-20(28)17-8-12-23-13-10-18(24(23,14-9-17)31-16(3)25)22(4,32-21(23)29)11-6-7-15(2)19(26)27/h6-8,11,18H,5,9-10,12-14H2,1-4H3,(H,26,27)/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 446.50 g/mol, XLogP of 3.26, 6 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-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 24755195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).