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

C23H27NO8 — CID 171042621

IUPAC(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C/[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C23H27NO8/c1-5-6-12-15(30-3)16(25)17-13(2)18(26)22(32-17)20(28)23(31-4,24-21(22)29)19(27)14-10-8-7-9-11-14/h6-12,15-16,20,25,28H,5H2,1-4H3,(H,24,29)/b12-6+/t15-,16-,20+,22+,23+/m0/s1
InChIKeyBSXLPZRKEPWAAT-ZMPJLCIYSA-N
MW445.47 g/mol
LogP0.66
Rot. Bonds8

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

(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 171042621) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-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-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID171042621
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C/[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C23H27NO8/c1-5-6-12-15(30-3)16(25)17-13(2)18(26)22(32-17)20(28)23(31-4,24-21(22)29)19(27)14-10-8-7-9-11-14/h6-12,15-16,20,25,28H,5H2,1-4H3,(H,24,29)/b12-6+/t15-,16-,20+,22+,23+/m0/s1
InChIKeyBSXLPZRKEPWAAT-ZMPJLCIYSA-N
XLogP0.66
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.66
H-Bond Donors ≤ 53
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-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-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-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 171042621) is (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-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-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-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-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C/[C@H](OC)[C@H](O)C1=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-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is BSXLPZRKEPWAAT-ZMPJLCIYSA-N. The full InChI is InChI=1S/C23H27NO8/c1-5-6-12-15(30-3)16(25)17-13(2)18(26)22(32-17)20(28)23(31-4,24-21(22)29)19(27)14-10-8-7-9-11-14/h6-12,15-16,20,25,28H,5H2,1-4H3,(H,24,29)/b12-6+/t15-,16-,20+,22+,23+/m0/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 445.47 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(E,1S,2S)-1-hydroxy-2-methoxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 171042621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).