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

C21H26N2O6 — CID 44565026

IUPAC(5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCCCCNCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H26N2O6/c1-4-5-11-22-12-15-13(2)16(24)20(29-15)18(26)21(28-3,23-19(20)27)17(25)14-9-7-6-8-10-14/h6-10,18,22,26H,4-5,11-12H2,1-3H3,(H,23,27)/t18-,20-,21-/m1/s1
InChIKeyOZBSMADPDOBZJZ-HMXCVIKNSA-N
MW402.45 g/mol
LogP0.70
Rot. Bonds8

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

(5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 44565026) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-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-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID44565026
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name(5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCCCCNCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H26N2O6/c1-4-5-11-22-12-15-13(2)16(24)20(29-15)18(26)21(28-3,23-19(20)27)17(25)14-9-7-6-8-10-14/h6-10,18,22,26H,4-5,11-12H2,1-3H3,(H,23,27)/t18-,20-,21-/m1/s1
InChIKeyOZBSMADPDOBZJZ-HMXCVIKNSA-N
XLogP0.70
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-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-2-(butylaminomethyl)-9-hydroxy-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-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 44565026) is (5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-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-2-(butylaminomethyl)-9-hydroxy-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-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CCCCNCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is OZBSMADPDOBZJZ-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-4-5-11-22-12-15-13(2)16(24)20(29-15)18(26)21(28-3,23-19(20)27)17(25)14-9-7-6-8-10-14/h6-10,18,22,26H,4-5,11-12H2,1-3H3,(H,23,27)/t18-,20-,21-/m1/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 402.45 g/mol, XLogP of 0.70, 8 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-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 44565026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).