trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate

C24H28O7 — CID 102006487

IUPACtrimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2C=C3C[C@@H](c4ccccc4)O[C@@H]3C[C@@]2(C(=O)OC)C1
InChIInChI=1S/C24H28O7/c1-28-20(25)23(21(26)29-2)10-9-17-11-16-12-18(15-7-5-4-6-8-15)31-19(16)13-24(17,14-23)22(27)30-3/h4-8,11,17-19H,9-10,12-14H2,1-3H3/t17-,18+,19-,24-/m1/s1
InChIKeyMYRGUUQBWUCLPL-NRAIQUKZSA-N
MW428.48 g/mol
LogP3.14
Rot. Bonds4

About trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate

trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate (PubChem CID 102006487) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate
PubChem CID102006487
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Nametrimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2C=C3C[C@@H](c4ccccc4)O[C@@H]3C[C@@]2(C(=O)OC)C1
InChIInChI=1S/C24H28O7/c1-28-20(25)23(21(26)29-2)10-9-17-11-16-12-18(15-7-5-4-6-8-15)31-19(16)13-24(17,14-23)22(27)30-3/h4-8,11,17-19H,9-10,12-14H2,1-3H3/t17-,18+,19-,24-/m1/s1
InChIKeyMYRGUUQBWUCLPL-NRAIQUKZSA-N
XLogP3.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
CID 51031999
dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate
CID 102006500
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007174
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
2,6-diphenyloxan-4-one
CID 500287

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate?
The IUPAC name of trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate (CID 102006487) is trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate.
What is the SMILES notation for trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate?
The canonical SMILES for trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate is COC(=O)C1(C(=O)OC)CC[C@@H]2C=C3C[C@@H](c4ccccc4)O[C@@H]3C[C@@]2(C(=O)OC)C1.
What is the InChIKey of trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate?
The InChIKey is MYRGUUQBWUCLPL-NRAIQUKZSA-N. The full InChI is InChI=1S/C24H28O7/c1-28-20(25)23(21(26)29-2)10-9-17-11-16-12-18(15-7-5-4-6-8-15)31-19(16)13-24(17,14-23)22(27)30-3/h4-8,11,17-19H,9-10,12-14H2,1-3H3/t17-,18+,19-,24-/m1/s1.
What are the key properties of trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate?
trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate has a molecular weight of 428.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate is sourced from PubChem (CID 102006487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).