ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate

C21H21NO8 — CID 44564920

IUPACethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H21NO8/c1-4-29-15(23)11-10-14-12(2)16(24)20(30-14)18(26)21(28-3,22-19(20)27)17(25)13-8-6-5-7-9-13/h5-11,18,26H,4H2,1-3H3,(H,22,27)/b11-10+/t18-,20-,21-/m1/s1
InChIKeyXBGGCXWZTPGSQL-VEIMXFJVSA-N
MW415.40 g/mol
LogP0.43
Rot. Bonds6

About ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate

ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate (PubChem CID 44564920) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate
PubChem CID44564920
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Nameethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H21NO8/c1-4-29-15(23)11-10-14-12(2)16(24)20(30-14)18(26)21(28-3,22-19(20)27)17(25)13-8-6-5-7-9-13/h5-11,18,26H,4H2,1-3H3,(H,22,27)/b11-10+/t18-,20-,21-/m1/s1
InChIKeyXBGGCXWZTPGSQL-VEIMXFJVSA-N
XLogP0.43
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate (CID 44564920) is ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate?
The InChIKey is XBGGCXWZTPGSQL-VEIMXFJVSA-N. The full InChI is InChI=1S/C21H21NO8/c1-4-29-15(23)11-10-14-12(2)16(24)20(30-14)18(26)21(28-3,22-19(20)27)17(25)13-8-6-5-7-9-13/h5-11,18,26H,4H2,1-3H3,(H,22,27)/b11-10+/t18-,20-,21-/m1/s1.
What are the key properties of ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate?
ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate has a molecular weight of 415.40 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate is sourced from PubChem (CID 44564920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).