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

C27H36O8 — CID 24755055

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CCC(C(=O)OCCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C27H36O8/c1-17(2)11-16-33-23(31)20-8-13-26-14-10-21(27(26,15-9-20)34-19(4)28)25(5,35-24(26)32)12-6-7-18(3)22(29)30/h6-8,12,17,21H,9-11,13-16H2,1-5H3,(H,29,30)/b12-6+,18-7+/t21-,25+,26+,27-/m0/s1
InChIKeyLGESFEADIBCBSG-OMVNRVKDSA-N
MW488.58 g/mol
LogP4.29
Rot. Bonds8

About (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-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-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 24755055) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-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-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID24755055
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CCC(C(=O)OCCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C27H36O8/c1-17(2)11-16-33-23(31)20-8-13-26-14-10-21(27(26,15-9-20)34-19(4)28)25(5,35-24(26)32)12-6-7-18(3)22(29)30/h6-8,12,17,21H,9-11,13-16H2,1-5H3,(H,29,30)/b12-6+,18-7+/t21-,25+,26+,27-/m0/s1
InChIKeyLGESFEADIBCBSG-OMVNRVKDSA-N
XLogP4.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.29
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-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-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 24755055) is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-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-9-methyl-4-(3-methylbutoxycarbonyl)-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-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is CC(=O)O[C@]12CCC(C(=O)OCCC(C)C)=CC[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,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is LGESFEADIBCBSG-OMVNRVKDSA-N. The full InChI is InChI=1S/C27H36O8/c1-17(2)11-16-33-23(31)20-8-13-26-14-10-21(27(26,15-9-20)34-19(4)28)25(5,35-24(26)32)12-6-7-18(3)22(29)30/h6-8,12,17,21H,9-11,13-16H2,1-5H3,(H,29,30)/b12-6+,18-7+/t21-,25+,26+,27-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-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-9-methyl-4-(3-methylbutoxycarbonyl)-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 488.58 g/mol, XLogP of 4.29, 8 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-4-(3-methylbutoxycarbonyl)-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 24755055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).