trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate

C24H28O11 — CID 101348793

IUPACtrimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate
SMILESCOC(=O)C[C@]1(O)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)C(/C=C/c2ccc(OC)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C24H28O11/c1-31-14-9-6-13(7-10-14)8-11-15-17(21(27)33-3)20(26)19(23(29)35-5)24(30,12-16(25)32-2)18(15)22(28)34-4/h6-11,15,17-19,30H,12H2,1-5H3/b11-8+/t15?,17-,18-,19+,24+/m0/s1
InChIKeyYRYWSNXIOOFGJJ-OLQNNFTISA-N
MW492.48 g/mol
LogP0.57
Rot. Bonds8

About trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate

trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate (PubChem CID 101348793) has the molecular formula C24H28O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate
PubChem CID101348793
Molecular FormulaC24H28O11
Molecular Weight492.48 g/mol
Exact Mass492.16
IUPAC Nametrimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate
SMILESCOC(=O)C[C@]1(O)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)C(/C=C/c2ccc(OC)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C24H28O11/c1-31-14-9-6-13(7-10-14)8-11-15-17(21(27)33-3)20(26)19(23(29)35-5)24(30,12-16(25)32-2)18(15)22(28)34-4/h6-11,15,17-19,30H,12H2,1-5H3/b11-8+/t15?,17-,18-,19+,24+/m0/s1
InChIKeyYRYWSNXIOOFGJJ-OLQNNFTISA-N
XLogP0.57
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate with MolForge

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Related Compounds

methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate
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methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
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methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate?
The IUPAC name of trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate (CID 101348793) is trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate is COC(=O)C[C@]1(O)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)C(/C=C/c2ccc(OC)cc2)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate?
The InChIKey is YRYWSNXIOOFGJJ-OLQNNFTISA-N. The full InChI is InChI=1S/C24H28O11/c1-31-14-9-6-13(7-10-14)8-11-15-17(21(27)33-3)20(26)19(23(29)35-5)24(30,12-16(25)32-2)18(15)22(28)34-4/h6-11,15,17-19,30H,12H2,1-5H3/b11-8+/t15?,17-,18-,19+,24+/m0/s1.
What are the key properties of trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate?
trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate has a molecular weight of 492.48 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 101348793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).