trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate

C27H26O7 — CID 139187578

IUPACtrimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
SMILESCOC(=O)[C@@H]1c2cc3ccccc3cc2C[C@@H](c2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C27H26O7/c1-31-20-11-9-16(10-12-20)22-15-19-13-17-7-5-6-8-18(17)14-21(19)23(24(28)32-2)27(22,25(29)33-3)26(30)34-4/h5-14,22-23H,15H2,1-4H3/t22-,23-/m0/s1
InChIKeyUYIRNLYBQDEPRD-GOTSBHOMSA-N
MW462.50 g/mol
LogP3.78
Rot. Bonds5

About trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate

trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate (PubChem CID 139187578) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
PubChem CID139187578
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Nametrimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
SMILESCOC(=O)[C@@H]1c2cc3ccccc3cc2C[C@@H](c2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C27H26O7/c1-31-20-11-9-16(10-12-20)22-15-19-13-17-7-5-6-8-18(17)14-21(19)23(24(28)32-2)27(22,25(29)33-3)26(30)34-4/h5-14,22-23H,15H2,1-4H3/t22-,23-/m0/s1
InChIKeyUYIRNLYBQDEPRD-GOTSBHOMSA-N
XLogP3.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
dimethyl 4-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 67965844
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
cis-dimethyl (2R,3S)-2-formyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 101430337
2-methoxy-1,2-dihydrocyclobuta[b]naphthalene
CID 135298847
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
CID 102264444
methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate
CID 10641738
dimethyl 4-(4-methoxyphenyl)-2-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 154707286
methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
methyl (3R)-3,4-dihydro-1H-benzo[g]isochromene-3-carboxylate
CID 102261708

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate?
The IUPAC name of trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate (CID 139187578) is trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate.
What is the SMILES notation for trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate?
The canonical SMILES for trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate is COC(=O)[C@@H]1c2cc3ccccc3cc2C[C@@H](c2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate?
The InChIKey is UYIRNLYBQDEPRD-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H26O7/c1-31-20-11-9-16(10-12-20)22-15-19-13-17-7-5-6-8-18(17)14-21(19)23(24(28)32-2)27(22,25(29)33-3)26(30)34-4/h5-14,22-23H,15H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate?
trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate is sourced from PubChem (CID 139187578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).