ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

C20H20O4 — CID 101154723

IUPACethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@H]3C=C[C@H]([C@@H]3OC(C)=O)[C@H]12
InChIInChI=1S/C20H20O4/c1-3-23-20(22)18-15(12-7-5-4-6-8-12)16-13-9-10-14(17(16)18)19(13)24-11(2)21/h4-10,13-14,16-17,19H,3H2,1-2H3/t13-,14+,16+,17+,19-/m1/s1
InChIKeyYEKQCHIQNYUKAQ-HGIHFSPSSA-N
MW324.38 g/mol
LogP3.00
Rot. Bonds4

About ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (PubChem CID 101154723) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
PubChem CID101154723
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nameethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@H]3C=C[C@H]([C@@H]3OC(C)=O)[C@H]12
InChIInChI=1S/C20H20O4/c1-3-23-20(22)18-15(12-7-5-4-6-8-12)16-13-9-10-14(17(16)18)19(13)24-11(2)21/h4-10,13-14,16-17,19H,3H2,1-2H3/t13-,14+,16+,17+,19-/m1/s1
InChIKeyYEKQCHIQNYUKAQ-HGIHFSPSSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
CID 101083927
ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 102379862
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325843
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 10543108
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-methyl-6-phenylbenzoate
CID 86249615

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The IUPAC name of ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (CID 101154723) is ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@H]3C=C[C@H]([C@@H]3OC(C)=O)[C@H]12.
What is the InChIKey of ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The InChIKey is YEKQCHIQNYUKAQ-HGIHFSPSSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-23-20(22)18-15(12-7-5-4-6-8-12)16-13-9-10-14(17(16)18)19(13)24-11(2)21/h4-10,13-14,16-17,19H,3H2,1-2H3/t13-,14+,16+,17+,19-/m1/s1.
What are the key properties of ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is sourced from PubChem (CID 101154723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).