trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate

C20H24O6 — CID 162397708

IUPACtrans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate
SMILESC=C(c1ccccc1)[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C20H24O6/c1-13(14-9-7-6-8-10-14)15-11-20(17(22)25-4,18(23)26-5)12-19(15,2)16(21)24-3/h6-10,15H,1,11-12H2,2-5H3/t15-,19+/m0/s1
InChIKeyYODNVHLFDBAGID-HNAYVOBHSA-N
MW360.41 g/mol
LogP2.62
Rot. Bonds5

About trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate

trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate (PubChem CID 162397708) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate
PubChem CID162397708
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Nametrans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate
SMILESC=C(c1ccccc1)[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C20H24O6/c1-13(14-9-7-6-8-10-14)15-11-20(17(22)25-4,18(23)26-5)12-19(15,2)16(21)24-3/h6-10,15H,1,11-12H2,2-5H3/t15-,19+/m0/s1
InChIKeyYODNVHLFDBAGID-HNAYVOBHSA-N
XLogP2.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Dimethyl 3-phenylglutarate
CID 4173488
Epiplakinic Acid E Methyl Ester
CID 10384925
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
CID 15705117
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
1,3-Dimethyl 2-(phenylmethyl)propanedioate
CID 10900856
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645

Frequently Asked Questions

What is the IUPAC name of trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate (CID 162397708) is trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate is C=C(c1ccccc1)[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@]1(C)C(=O)OC.
What is the InChIKey of trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate?
The InChIKey is YODNVHLFDBAGID-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H24O6/c1-13(14-9-7-6-8-10-14)15-11-20(17(22)25-4,18(23)26-5)12-19(15,2)16(21)24-3/h6-10,15H,1,11-12H2,2-5H3/t15-,19+/m0/s1.
What are the key properties of trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate?
trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 162397708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).