methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate

C22H23NO10 — CID 44565127

IUPACmethyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H23NO10/c1-11-16(15(26)13(24)9-10-14(25)31-2)33-21(17(11)27)19(29)22(32-3,23-20(21)30)18(28)12-7-5-4-6-8-12/h4-10,13,15,19,24,26,29H,1-3H3,(H,23,30)/b10-9+/t13-,15-,19+,21+,22+/m0/s1
InChIKeyZATGFXDLJXXOBO-LBBGEYLISA-N
MW461.42 g/mol
LogP-1.23
Rot. Bonds7

About methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate

methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate (PubChem CID 44565127) has the molecular formula C22H23NO10 and a molecular weight of 461.42 g/mol. Its IUPAC name is methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate
PubChem CID44565127
Molecular FormulaC22H23NO10
Molecular Weight461.42 g/mol
Exact Mass461.13
IUPAC Namemethyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H23NO10/c1-11-16(15(26)13(24)9-10-14(25)31-2)33-21(17(11)27)19(29)22(32-3,23-20(21)30)18(28)12-7-5-4-6-8-12/h4-10,13,15,19,24,26,29H,1-3H3,(H,23,30)/b10-9+/t13-,15-,19+,21+,22+/m0/s1
InChIKeyZATGFXDLJXXOBO-LBBGEYLISA-N
XLogP-1.23
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate?
The IUPAC name of methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate (CID 44565127) is methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate is COC(=O)/C=C/[C@H](O)[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 methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate?
The InChIKey is ZATGFXDLJXXOBO-LBBGEYLISA-N. The full InChI is InChI=1S/C22H23NO10/c1-11-16(15(26)13(24)9-10-14(25)31-2)33-21(17(11)27)19(29)22(32-3,23-20(21)30)18(28)12-7-5-4-6-8-12/h4-10,13,15,19,24,26,29H,1-3H3,(H,23,30)/b10-9+/t13-,15-,19+,21+,22+/m0/s1.
What are the key properties of methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate?
methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate has a molecular weight of 461.42 g/mol, XLogP of -1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate is sourced from PubChem (CID 44565127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).