methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate

C44H36O8 — CID 11319978

IUPACmethyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](OC(=O)[C@@H](OC)c1c2ccccc2cc2ccccc12)[C@@H](OC(=O)[C@@H](OC)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C44H36O8/c1-48-39(36-32-21-11-7-17-28(32)25-29-18-8-12-22-33(29)36)43(46)51-38(27-15-5-4-6-16-27)41(42(45)50-3)52-44(47)40(49-2)37-34-23-13-9-19-30(34)26-31-20-10-14-24-35(31)37/h4-26,38-41H,1-3H3/t38-,39-,40-,41-/m0/s1
InChIKeyVMUHUHWWICKCQD-MFDNGWNGSA-N
MW692.76 g/mol
LogP8.74
Rot. Bonds11

About methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate

methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate (PubChem CID 11319978) has the molecular formula C44H36O8 and a molecular weight of 692.76 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
PubChem CID11319978
Molecular FormulaC44H36O8
Molecular Weight692.76 g/mol
Exact Mass692.24
IUPAC Namemethyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](OC(=O)[C@@H](OC)c1c2ccccc2cc2ccccc12)[C@@H](OC(=O)[C@@H](OC)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C44H36O8/c1-48-39(36-32-21-11-7-17-28(32)25-29-18-8-12-22-33(29)36)43(46)51-38(27-15-5-4-6-16-27)41(42(45)50-3)52-44(47)40(49-2)37-34-23-13-9-19-30(34)26-31-20-10-14-24-35(31)37/h4-26,38-41H,1-3H3/t38-,39-,40-,41-/m0/s1
InChIKeyVMUHUHWWICKCQD-MFDNGWNGSA-N
XLogP8.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate with MolForge

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Related Compounds

diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
[(2S)-2-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxypropyl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 102172592
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
anthracen-9-yl (2R)-2-methoxy-2-phenylacetate
CID 102424980
[(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
S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
CID 102335411
2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 101061273
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate (CID 11319978) is methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate is COC(=O)[C@@H](OC(=O)[C@@H](OC)c1c2ccccc2cc2ccccc12)[C@@H](OC(=O)[C@@H](OC)c1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate?
The InChIKey is VMUHUHWWICKCQD-MFDNGWNGSA-N. The full InChI is InChI=1S/C44H36O8/c1-48-39(36-32-21-11-7-17-28(32)25-29-18-8-12-22-33(29)36)43(46)51-38(27-15-5-4-6-16-27)41(42(45)50-3)52-44(47)40(49-2)37-34-23-13-9-19-30(34)26-31-20-10-14-24-35(31)37/h4-26,38-41H,1-3H3/t38-,39-,40-,41-/m0/s1.
What are the key properties of methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate?
methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate has a molecular weight of 692.76 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate is sourced from PubChem (CID 11319978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).