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

C23H28O6 — CID 101103647

IUPACethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-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](OCOCCOC)C3
InChIInChI=1S/C23H28O6/c1-3-28-23(25)21-18(14-7-5-4-6-8-14)22(24)19-15-11-16(20(19)21)17(12-15)29-13-27-10-9-26-2/h4-8,15-17,19-20H,3,9-13H2,1-2H3/t15-,16+,17-,19-,20+/m0/s1
InChIKeyBTBOTVXRBIHBDA-SQIBXOBRSA-N
MW400.47 g/mol
LogP2.86
Rot. Bonds9

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

ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate (PubChem CID 101103647) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
PubChem CID101103647
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Nameethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-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](OCOCCOC)C3
InChIInChI=1S/C23H28O6/c1-3-28-23(25)21-18(14-7-5-4-6-8-14)22(24)19-15-11-16(20(19)21)17(12-15)29-13-27-10-9-26-2/h4-8,15-17,19-20H,3,9-13H2,1-2H3/t15-,16+,17-,19-,20+/m0/s1
InChIKeyBTBOTVXRBIHBDA-SQIBXOBRSA-N
XLogP2.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644
ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 10543108
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 (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
ethyl (2R)-5-oxo-4-phenyl-2-propan-2-yl-2H-furan-3-carboxylate
CID 101448168
ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
2-methoxyethoxymethyl benzoate
CID 11275823
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
ethyl 5-ethyl-1,2,6-trimethyl-4-phenyl-2H-pyridine-3-carboxylate
CID 170528718
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
diethyl 2,6-dimethyl-4-phenyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 141416845
diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
CID 100975633

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-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-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate (CID 101103647) is ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-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-(2-methoxyethoxymethoxy)-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-(2-methoxyethoxymethoxy)-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](OCOCCOC)C3.
What is the InChIKey of ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The InChIKey is BTBOTVXRBIHBDA-SQIBXOBRSA-N. The full InChI is InChI=1S/C23H28O6/c1-3-28-23(25)21-18(14-7-5-4-6-8-14)22(24)19-15-11-16(20(19)21)17(12-15)29-13-27-10-9-26-2/h4-8,15-17,19-20H,3,9-13H2,1-2H3/t15-,16+,17-,19-,20+/m0/s1.
What are the key properties of ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate is sourced from PubChem (CID 101103647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).