[(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate

C28H31NO11 — CID 44564874

IUPAC[(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate
SMILESCC/C=C\[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIInChI=1S/C28H31NO11/c1-7-8-14-20(37-16(3)30)22(38-17(4)31)21-15(2)23(33)27(40-21)25(39-18(5)32)28(36-6,29-26(27)35)24(34)19-12-10-9-11-13-19/h8-14,20,22,25H,7H2,1-6H3,(H,29,35)/b14-8-/t20-,22-,25+,27+,28+/m0/s1
InChIKeyAFWXQNFPAMXIOP-YLEXTUNJSA-N
MW557.55 g/mol
LogP1.72
Rot. Bonds10

About [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate

[(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate (PubChem CID 44564874) has the molecular formula C28H31NO11 and a molecular weight of 557.55 g/mol. Its IUPAC name is [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate.

Molecular Properties

Compound Name[(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate
PubChem CID44564874
Molecular FormulaC28H31NO11
Molecular Weight557.55 g/mol
Exact Mass557.19
IUPAC Name[(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate
SMILESCC/C=C\[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIInChI=1S/C28H31NO11/c1-7-8-14-20(37-16(3)30)22(38-17(4)31)21-15(2)23(33)27(40-21)25(39-18(5)32)28(36-6,29-26(27)35)24(34)19-12-10-9-11-13-19/h8-14,20,22,25H,7H2,1-6H3,(H,29,35)/b14-8-/t20-,22-,25+,27+,28+/m0/s1
InChIKeyAFWXQNFPAMXIOP-YLEXTUNJSA-N
XLogP1.72
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate?
The IUPAC name of [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate (CID 44564874) is [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate.
What is the SMILES notation for [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate?
The canonical SMILES for [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate is CC/C=C\[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O.
What is the InChIKey of [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate?
The InChIKey is AFWXQNFPAMXIOP-YLEXTUNJSA-N. The full InChI is InChI=1S/C28H31NO11/c1-7-8-14-20(37-16(3)30)22(38-17(4)31)21-15(2)23(33)27(40-21)25(39-18(5)32)28(36-6,29-26(27)35)24(34)19-12-10-9-11-13-19/h8-14,20,22,25H,7H2,1-6H3,(H,29,35)/b14-8-/t20-,22-,25+,27+,28+/m0/s1.
What are the key properties of [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate?
[(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate has a molecular weight of 557.55 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate is sourced from PubChem (CID 44564874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).