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

C22H23NO7 — CID 11246954

IUPAC(5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@@H]1O[C@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-/t14-,16+,19+,21+,22+/m0/s1
InChIKeyUCUHTBUWKCQZNJ-HEXMCVDWSA-N
MW413.43 g/mol
LogP1.05
Rot. Bonds6

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

(5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 11246954) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-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-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID11246954
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@@H]1O[C@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-/t14-,16+,19+,21+,22+/m0/s1
InChIKeyUCUHTBUWKCQZNJ-HEXMCVDWSA-N
XLogP1.05
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-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-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 11246954) is (5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-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-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-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-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C\[C@@H]1O[C@H]1C1=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-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is UCUHTBUWKCQZNJ-HEXMCVDWSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-/t14-,16+,19+,21+,22+/m0/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 413.43 g/mol, XLogP of 1.05, 6 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-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 11246954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).