(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C27H29NO10 — CID 67952246

IUPAC(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.O=C(O[C@@](C(=O)O)(C(=O)c1ccccc1)[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C9H15NO2/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h1-10,14,20H,(H,21,22)(H,24,25);5-7,10H,4H2,1-3H3/t14-,18+;5-,6-,7-/m10/s1
InChIKeyGUHTVDJATKPNNN-ZFIYVWMCSA-N
MW527.53 g/mol
LogP1.40
Rot. Bonds8

About (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 67952246) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID67952246
Molecular FormulaC27H29NO10
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.O=C(O[C@@](C(=O)O)(C(=O)c1ccccc1)[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C9H15NO2/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h1-10,14,20H,(H,21,22)(H,24,25);5-7,10H,4H2,1-3H3/t14-,18+;5-,6-,7-/m10/s1
InChIKeyGUHTVDJATKPNNN-ZFIYVWMCSA-N
XLogP1.40
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 67952246) is (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.O=C(O[C@@](C(=O)O)(C(=O)c1ccccc1)[C@H](O)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GUHTVDJATKPNNN-ZFIYVWMCSA-N. The full InChI is InChI=1S/C18H14O8.C9H15NO2/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h1-10,14,20H,(H,21,22)(H,24,25);5-7,10H,4H2,1-3H3/t14-,18+;5-,6-,7-/m10/s1.
What are the key properties of (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 527.53 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 67952246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).