(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C21H23NO8 — CID 11339056

IUPAC(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H23NO8/c1-3-4-10-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29,22-19(20)28)17(26)12-8-6-5-7-9-12/h4-10,13-14,18,23-24,27,29H,3H2,1-2H3,(H,22,28)/b10-4-/t13-,14-,18+,20+,21+/m0/s1
InChIKeyBCXXBFMWUYYHIF-BJBAUCALSA-N
MW417.41 g/mol
LogP-0.65
Rot. Bonds6

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

(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 11339056) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID11339056
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H23NO8/c1-3-4-10-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29,22-19(20)28)17(26)12-8-6-5-7-9-12/h4-10,13-14,18,23-24,27,29H,3H2,1-2H3,(H,22,28)/b10-4-/t13-,14-,18+,20+,21+/m0/s1
InChIKeyBCXXBFMWUYYHIF-BJBAUCALSA-N
XLogP-0.65
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 11339056) is (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-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-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is BCXXBFMWUYYHIF-BJBAUCALSA-N. The full InChI is InChI=1S/C21H23NO8/c1-3-4-10-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29,22-19(20)28)17(26)12-8-6-5-7-9-12/h4-10,13-14,18,23-24,27,29H,3H2,1-2H3,(H,22,28)/b10-4-/t13-,14-,18+,20+,21+/m0/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 417.41 g/mol, XLogP of -0.65, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 11339056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).