6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate

C33H30O6 — CID 11800166

IUPAC6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@H]3[C@H](c4ccccc4)[C@]1(C(=O)OC)C(c1ccccc1)=C(c1ccccc1)[C@@]23C(=O)OC
InChIInChI=1S/C33H30O6/c1-4-39-29(34)28-27-26-25(22-18-12-7-13-19-22)32(28,30(35)37-2)23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)33(26,27)31(36)38-3/h5-19,25-28H,4H2,1-3H3/t25-,26+,27-,28-,32+,33-/m0/s1
InChIKeyLLVDLVWWPYMRFR-OWZPKEHHSA-N
MW522.60 g/mol
LogP5.15
Rot. Bonds7

About 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate

6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate (PubChem CID 11800166) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate.

Molecular Properties

Compound Name6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
PubChem CID11800166
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@H]3[C@H](c4ccccc4)[C@]1(C(=O)OC)C(c1ccccc1)=C(c1ccccc1)[C@@]23C(=O)OC
InChIInChI=1S/C33H30O6/c1-4-39-29(34)28-27-26-25(22-18-12-7-13-19-22)32(28,30(35)37-2)23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)33(26,27)31(36)38-3/h5-19,25-28H,4H2,1-3H3/t25-,26+,27-,28-,32+,33-/m0/s1
InChIKeyLLVDLVWWPYMRFR-OWZPKEHHSA-N
XLogP5.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate with MolForge

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Related Compounds

6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 100990354
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
CID 101355084
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
CID 132510841

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
The IUPAC name of 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate (CID 11800166) is 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate.
What is the SMILES notation for 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
The canonical SMILES for 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate is CCOC(=O)[C@@H]1[C@@H]2[C@H]3[C@H](c4ccccc4)[C@]1(C(=O)OC)C(c1ccccc1)=C(c1ccccc1)[C@@]23C(=O)OC.
What is the InChIKey of 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
The InChIKey is LLVDLVWWPYMRFR-OWZPKEHHSA-N. The full InChI is InChI=1S/C33H30O6/c1-4-39-29(34)28-27-26-25(22-18-12-7-13-19-22)32(28,30(35)37-2)23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)33(26,27)31(36)38-3/h5-19,25-28H,4H2,1-3H3/t25-,26+,27-,28-,32+,33-/m0/s1.
What are the key properties of 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate has a molecular weight of 522.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate is sourced from PubChem (CID 11800166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).