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

C23H28O8 — CID 6436202

IUPAC(2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(C(=O)OC)CC1
InChIInChI=1S/C23H28O8/c1-14(17(24)25)6-5-10-21(2)16-9-12-22(19(27)31-21)11-7-15(18(26)29-3)8-13-23(16,22)20(28)30-4/h5-7,10,16H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,14-6+/t16-,21+,22+,23+/m0/s1
InChIKeyXRLYZNSOXNPKOR-CBDALDGHSA-N
MW432.47 g/mol
LogP2.73
Rot. Bonds5

About (2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-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,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 6436202) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-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,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID6436202
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name(2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(C(=O)OC)CC1
InChIInChI=1S/C23H28O8/c1-14(17(24)25)6-5-10-21(2)16-9-12-22(19(27)31-21)11-7-15(18(26)29-3)8-13-23(16,22)20(28)30-4/h5-7,10,16H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,14-6+/t16-,21+,22+,23+/m0/s1
InChIKeyXRLYZNSOXNPKOR-CBDALDGHSA-N
XLogP2.73
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.73
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,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-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,8R,9R)-4,7-bis(methoxycarbonyl)-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,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 6436202) is (2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-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,8R,9R)-4,7-bis(methoxycarbonyl)-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,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(C(=O)OC)CC1.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-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 XRLYZNSOXNPKOR-CBDALDGHSA-N. The full InChI is InChI=1S/C23H28O8/c1-14(17(24)25)6-5-10-21(2)16-9-12-22(19(27)31-21)11-7-15(18(26)29-3)8-13-23(16,22)20(28)30-4/h5-7,10,16H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,14-6+/t16-,21+,22+,23+/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-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,8R,9R)-4,7-bis(methoxycarbonyl)-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 432.47 g/mol, XLogP of 2.73, 5 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,8R,9R)-4,7-bis(methoxycarbonyl)-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 6436202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).