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

C17H17NO7 — CID 44564873

IUPAC(5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CO)=C(C)C2=O)[C@H]1O
InChIInChI=1S/C17H17NO7/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/h3-7,14,19,22H,8H2,1-2H3,(H,18,23)/t14-,16-,17-/m1/s1
InChIKeyABMZAOGPZUCQHB-DJIMGWMZSA-N
MW347.32 g/mol
LogP-0.69
Rot. Bonds4

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

(5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 44564873) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID44564873
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name(5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CO)=C(C)C2=O)[C@H]1O
InChIInChI=1S/C17H17NO7/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/h3-7,14,19,22H,8H2,1-2H3,(H,18,23)/t14-,16-,17-/m1/s1
InChIKeyABMZAOGPZUCQHB-DJIMGWMZSA-N
XLogP-0.69
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 44564873) is (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CO)=C(C)C2=O)[C@H]1O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is ABMZAOGPZUCQHB-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H17NO7/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/h3-7,14,19,22H,8H2,1-2H3,(H,18,23)/t14-,16-,17-/m1/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 347.32 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 44564873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).