6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate

C20H20O5 — CID 99719810

IUPAC6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H20O5/c1-24-19(22)17-12-7-8-13(15-9-14(12)15)18(17)20(23)25-10-16(21)11-5-3-2-4-6-11/h2-8,12-15,17-18H,9-10H2,1H3/t12-,13-,14+,15-,17+,18-/m0/s1
InChIKeyMIBSXHGMZNGFAX-QLQUWJGCSA-N
MW340.38 g/mol
LogP2.27
Rot. Bonds5

About 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate

6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate (PubChem CID 99719810) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
PubChem CID99719810
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H20O5/c1-24-19(22)17-12-7-8-13(15-9-14(12)15)18(17)20(23)25-10-16(21)11-5-3-2-4-6-11/h2-8,12-15,17-18H,9-10H2,1H3/t12-,13-,14+,15-,17+,18-/m0/s1
InChIKeyMIBSXHGMZNGFAX-QLQUWJGCSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The IUPAC name of 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate (CID 99719810) is 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate.
What is the SMILES notation for 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The canonical SMILES for 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@@H]1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The InChIKey is MIBSXHGMZNGFAX-QLQUWJGCSA-N. The full InChI is InChI=1S/C20H20O5/c1-24-19(22)17-12-7-8-13(15-9-14(12)15)18(17)20(23)25-10-16(21)11-5-3-2-4-6-11/h2-8,12-15,17-18H,9-10H2,1H3/t12-,13-,14+,15-,17+,18-/m0/s1.
What are the key properties of 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate is sourced from PubChem (CID 99719810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).