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

C22H25NO6 — CID 134842399

IUPAC(5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C/CCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h5-9,11-12,19,26H,4,10,13H2,1-3H3,(H,23,27)/b6-5+/t19-,21-,22-/m1/s1
InChIKeyDOQXBDAURVMBOF-NTLAJZKBSA-N
MW399.44 g/mol
LogP2.06
Rot. Bonds7

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

(5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 134842399) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-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-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID134842399
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C/CCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h5-9,11-12,19,26H,4,10,13H2,1-3H3,(H,23,27)/b6-5+/t19-,21-,22-/m1/s1
InChIKeyDOQXBDAURVMBOF-NTLAJZKBSA-N
XLogP2.06
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-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-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 134842399) is (5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-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-[(E)-hex-3-enyl]-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-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C/CCC1=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-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is DOQXBDAURVMBOF-NTLAJZKBSA-N. The full InChI is InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h5-9,11-12,19,26H,4,10,13H2,1-3H3,(H,23,27)/b6-5+/t19-,21-,22-/m1/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 399.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 134842399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).