2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

C27H26O6 — CID 101061273

IUPAC2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H26O6/c1-3-32-27(30)24(33-26(29)22-15-9-8-14-21(22)25(28)31-2)23-19-12-6-4-10-17(19)16-18-11-5-7-13-20(18)23/h4-13,16,21-22,24H,3,14-15H2,1-2H3/t21-,22+,24-/m0/s1
InChIKeyLGQIWXYXCAYTEA-ZDXQCDESSA-N
MW446.50 g/mol
LogP4.90
Rot. Bonds6

About 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 101061273) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID101061273
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H26O6/c1-3-32-27(30)24(33-26(29)22-15-9-8-14-21(22)25(28)31-2)23-19-12-6-4-10-17(19)16-18-11-5-7-13-20(18)23/h4-13,16,21-22,24H,3,14-15H2,1-2H3/t21-,22+,24-/m0/s1
InChIKeyLGQIWXYXCAYTEA-ZDXQCDESSA-N
XLogP4.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101045686
[(2S)-2-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxypropyl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 102172592
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 101148936
ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
CID 171245373
[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate
CID 11763550
[(2R,3S)-3-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 11456370
ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
CID 102234773
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
CID 102335411

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (CID 101061273) is 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LGQIWXYXCAYTEA-ZDXQCDESSA-N. The full InChI is InChI=1S/C27H26O6/c1-3-32-27(30)24(33-26(29)22-15-9-8-14-21(22)25(28)31-2)23-19-12-6-4-10-17(19)16-18-11-5-7-13-20(18)23/h4-13,16,21-22,24H,3,14-15H2,1-2H3/t21-,22+,24-/m0/s1.
What are the key properties of 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 101061273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).