(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde

C17H15NO7 — CID 44564872

IUPAC(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(C=O)=C(C)C2=O)[C@H]1O
InChIInChI=1S/C17H15NO7/c1-9-11(8-19)25-16(12(9)20)14(22)17(24-2,18-15(16)23)13(21)10-6-4-3-5-7-10/h3-8,14,22H,1-2H3,(H,18,23)/t14-,16-,17-/m1/s1
InChIKeyVQHOKPMGJJNPLP-DJIMGWMZSA-N
MW345.31 g/mol
LogP-0.49
Rot. Bonds4

About (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde

(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde (PubChem CID 44564872) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde
PubChem CID44564872
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(C=O)=C(C)C2=O)[C@H]1O
InChIInChI=1S/C17H15NO7/c1-9-11(8-19)25-16(12(9)20)14(22)17(24-2,18-15(16)23)13(21)10-6-4-3-5-7-10/h3-8,14,22H,1-2H3,(H,18,23)/t14-,16-,17-/m1/s1
InChIKeyVQHOKPMGJJNPLP-DJIMGWMZSA-N
XLogP-0.49
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-0.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde?
The IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde (CID 44564872) is (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde.
What is the SMILES notation for (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(C=O)=C(C)C2=O)[C@H]1O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde?
The InChIKey is VQHOKPMGJJNPLP-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H15NO7/c1-9-11(8-19)25-16(12(9)20)14(22)17(24-2,18-15(16)23)13(21)10-6-4-3-5-7-10/h3-8,14,22H,1-2H3,(H,18,23)/t14-,16-,17-/m1/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde?
(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde has a molecular weight of 345.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde is sourced from PubChem (CID 44564872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).