(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C23H27NO6 — CID 11338934

IUPAC(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2OCOC
InChIInChI=1S/C23H27NO6/c1-4-5-6-10-13-18-16(2)19(25)23(30-18)20(29-15-28-3)22(27,24-21(23)26)14-17-11-8-7-9-12-17/h5-13,20,27H,4,14-15H2,1-3H3,(H,24,26)/b6-5+,13-10+/t20-,22+,23+/m0/s1
InChIKeyZXOWPLRVAVBFFJ-GKWWRKBKSA-N
MW413.47 g/mol
LogP2.17
Rot. Bonds8

About (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 11338934) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID11338934
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2OCOC
InChIInChI=1S/C23H27NO6/c1-4-5-6-10-13-18-16(2)19(25)23(30-18)20(29-15-28-3)22(27,24-21(23)26)14-17-11-8-7-9-12-17/h5-13,20,27H,4,14-15H2,1-3H3,(H,24,26)/b6-5+,13-10+/t20-,22+,23+/m0/s1
InChIKeyZXOWPLRVAVBFFJ-GKWWRKBKSA-N
XLogP2.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 11338934) is (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2OCOC.
What is the InChIKey of (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is ZXOWPLRVAVBFFJ-GKWWRKBKSA-N. The full InChI is InChI=1S/C23H27NO6/c1-4-5-6-10-13-18-16(2)19(25)23(30-18)20(29-15-28-3)22(27,24-21(23)26)14-17-11-8-7-9-12-17/h5-13,20,27H,4,14-15H2,1-3H3,(H,24,26)/b6-5+,13-10+/t20-,22+,23+/m0/s1.
What are the key properties of (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 413.47 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 11338934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).