diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate

C42H38O10 — CID 11274007

IUPACdiethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
SMILESCCOC(=O)[C@@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)[C@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)C(=O)OCC
InChIInChI=1S/C42H38O10/c1-5-49-39(43)37(51-41(45)35(47-3)33-29-19-11-7-15-25(29)23-26-16-8-12-20-30(26)33)38(40(44)50-6-2)52-42(46)36(48-4)34-31-21-13-9-17-27(31)24-28-18-10-14-22-32(28)34/h7-24,35-38H,5-6H2,1-4H3/t35-,36-,37+,38+/m1/s1
InChIKeyBFEAUIRXIKFDOB-RNATXAOGSA-N
MW702.76 g/mol
LogP7.32
Rot. Bonds13

About diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate

diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate (PubChem CID 11274007) has the molecular formula C42H38O10 and a molecular weight of 702.76 g/mol. Its IUPAC name is diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate.

Molecular Properties

Compound Namediethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
PubChem CID11274007
Molecular FormulaC42H38O10
Molecular Weight702.76 g/mol
Exact Mass702.25
IUPAC Namediethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
SMILESCCOC(=O)[C@@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)[C@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)C(=O)OCC
InChIInChI=1S/C42H38O10/c1-5-49-39(43)37(51-41(45)35(47-3)33-29-19-11-7-15-25(29)23-26-16-8-12-20-30(26)33)38(40(44)50-6-2)52-42(46)36(48-4)34-31-21-13-9-17-27(31)24-28-18-10-14-22-32(28)34/h7-24,35-38H,5-6H2,1-4H3/t35-,36-,37+,38+/m1/s1
InChIKeyBFEAUIRXIKFDOB-RNATXAOGSA-N
XLogP7.32
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
[(2S)-2-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxypropyl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 102172592
methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
CID 11319978
[(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
2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 101061273
ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
CID 171245373
S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
CID 102335411
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101045686
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate?
The IUPAC name of diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate (CID 11274007) is diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate.
What is the SMILES notation for diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate?
The canonical SMILES for diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate is CCOC(=O)[C@@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)[C@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate?
The InChIKey is BFEAUIRXIKFDOB-RNATXAOGSA-N. The full InChI is InChI=1S/C42H38O10/c1-5-49-39(43)37(51-41(45)35(47-3)33-29-19-11-7-15-25(29)23-26-16-8-12-20-30(26)33)38(40(44)50-6-2)52-42(46)36(48-4)34-31-21-13-9-17-27(31)24-28-18-10-14-22-32(28)34/h7-24,35-38H,5-6H2,1-4H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate?
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate has a molecular weight of 702.76 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate is sourced from PubChem (CID 11274007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).