ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate

C19H20O4 — CID 101103644

IUPACethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]12)[C@@H](O)C3
InChIInChI=1S/C19H20O4/c1-2-23-19(22)17-14(10-6-4-3-5-7-10)18(21)15-11-8-12(16(15)17)13(20)9-11/h3-7,11-13,15-16,20H,2,8-9H2,1H3/t11-,12+,13-,15-,16+/m0/s1
InChIKeyMPVFXEPIUPVWTE-KUCCMMOJSA-N
MW312.37 g/mol
LogP2.22
Rot. Bonds3

About ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate

ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate (PubChem CID 101103644) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
PubChem CID101103644
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]12)[C@@H](O)C3
InChIInChI=1S/C19H20O4/c1-2-23-19(22)17-14(10-6-4-3-5-7-10)18(21)15-11-8-12(16(15)17)13(20)9-11/h3-7,11-13,15-16,20H,2,8-9H2,1H3/t11-,12+,13-,15-,16+/m0/s1
InChIKeyMPVFXEPIUPVWTE-KUCCMMOJSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103647
ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 10543108
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
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 (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
CID 86084941
ethyl (2R)-5-oxo-4-phenyl-2-propan-2-yl-2H-furan-3-carboxylate
CID 101448168
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate
CID 101062295
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
diethyl 2,6-dimethyl-4-phenyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 141416845

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate (CID 101103644) is ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]12)[C@@H](O)C3.
What is the InChIKey of ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The InChIKey is MPVFXEPIUPVWTE-KUCCMMOJSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-23-19(22)17-14(10-6-4-3-5-7-10)18(21)15-11-8-12(16(15)17)13(20)9-11/h3-7,11-13,15-16,20H,2,8-9H2,1H3/t11-,12+,13-,15-,16+/m0/s1.
What are the key properties of ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate is sourced from PubChem (CID 101103644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).