diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate

C42H39NO13 — CID 14351826

IUPACdiethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C42H39NO13/c1-3-50-41(48)31(42(49)51-4-2)25-43-36-35(56-40(47)30-23-15-8-16-24-30)34(55-39(46)29-21-13-7-14-22-29)33(54-38(45)28-19-11-6-12-20-28)32(53-36)26-52-37(44)27-17-9-5-10-18-27/h5-25,32-36,43H,3-4,26H2,1-2H3/t32-,33+,34+,35-,36-/m1/s1
InChIKeyWNAPVPJZAUAFEC-FGZSBDNFSA-N
MW765.77 g/mol
LogP4.84
Rot. Bonds15

About diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate

diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate (PubChem CID 14351826) has the molecular formula C42H39NO13 and a molecular weight of 765.77 g/mol. Its IUPAC name is diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate
PubChem CID14351826
Molecular FormulaC42H39NO13
Molecular Weight765.77 g/mol
Exact Mass765.24
IUPAC Namediethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C42H39NO13/c1-3-50-41(48)31(42(49)51-4-2)25-43-36-35(56-40(47)30-23-15-8-16-24-30)34(55-39(46)29-21-13-7-14-22-29)33(54-38(45)28-19-11-6-12-20-28)32(53-36)26-52-37(44)27-17-9-5-10-18-27/h5-25,32-36,43H,3-4,26H2,1-2H3/t32-,33+,34+,35-,36-/m1/s1
InChIKeyWNAPVPJZAUAFEC-FGZSBDNFSA-N
XLogP4.84
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.77
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10349761
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate
CID 102281527
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate (CID 14351826) is diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CN[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate?
The InChIKey is WNAPVPJZAUAFEC-FGZSBDNFSA-N. The full InChI is InChI=1S/C42H39NO13/c1-3-50-41(48)31(42(49)51-4-2)25-43-36-35(56-40(47)30-23-15-8-16-24-30)34(55-39(46)29-21-13-7-14-22-29)33(54-38(45)28-19-11-6-12-20-28)32(53-36)26-52-37(44)27-17-9-5-10-18-27/h5-25,32-36,43H,3-4,26H2,1-2H3/t32-,33+,34+,35-,36-/m1/s1.
What are the key properties of diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate?
diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate has a molecular weight of 765.77 g/mol, XLogP of 4.84, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 14351826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).