(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-enal

C19H17NO7 — CID 44564970

IUPAC(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-enal
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(/C=C/C=O)=C(C)C2=O)[C@H]1O
InChIInChI=1S/C19H17NO7/c1-11-13(9-6-10-21)27-18(14(11)22)16(24)19(26-2,20-17(18)25)15(23)12-7-4-3-5-8-12/h3-10,16,24H,1-2H3,(H,20,25)/b9-6+/t16-,18-,19-/m1/s1
InChIKeyZMDFBVNQZRCJKR-XENMDSHASA-N
MW371.35 g/mol
LogP0.07
Rot. Bonds5

About (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-enal

(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-enal (PubChem CID 44564970) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is (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-enal.

Molecular Properties

Compound Name(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-enal
PubChem CID44564970
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name(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-enal
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(/C=C/C=O)=C(C)C2=O)[C@H]1O
InChIInChI=1S/C19H17NO7/c1-11-13(9-6-10-21)27-18(14(11)22)16(24)19(26-2,20-17(18)25)15(23)12-7-4-3-5-8-12/h3-10,16,24H,1-2H3,(H,20,25)/b9-6+/t16-,18-,19-/m1/s1
InChIKeyZMDFBVNQZRCJKR-XENMDSHASA-N
XLogP0.07
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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-enal?
The IUPAC name of (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-enal (CID 44564970) is (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-enal.
What is the SMILES notation for (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-enal?
The canonical SMILES for (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-enal is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(/C=C/C=O)=C(C)C2=O)[C@H]1O.
What is the InChIKey of (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-enal?
The InChIKey is ZMDFBVNQZRCJKR-XENMDSHASA-N. The full InChI is InChI=1S/C19H17NO7/c1-11-13(9-6-10-21)27-18(14(11)22)16(24)19(26-2,20-17(18)25)15(23)12-7-4-3-5-8-12/h3-10,16,24H,1-2H3,(H,20,25)/b9-6+/t16-,18-,19-/m1/s1.
What are the key properties of (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-enal?
(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-enal has a molecular weight of 371.35 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-enal is sourced from PubChem (CID 44564970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).