methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate

C23H29N3O8 — CID 164625993

IUPACmethyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@H]2n1cc(C(=O)OC)nn1
InChIInChI=1S/C23H29N3O8/c1-11(8-7-9-32-14(4)27)17-12(2)19(26-10-16(24-25-26)23(30)31-6)21-18(13(3)22(29)34-21)20(17)33-15(5)28/h10-11,18-21H,3,7-9H2,1-2,4-6H3/t11-,18-,19+,20+,21-/m0/s1
InChIKeyINECTWLEGSIADB-GLBFEIIJSA-N
MW475.50 g/mol
LogP1.94
Rot. Bonds8

About methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate

methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate (PubChem CID 164625993) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate
PubChem CID164625993
Molecular FormulaC23H29N3O8
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Namemethyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@H]2n1cc(C(=O)OC)nn1
InChIInChI=1S/C23H29N3O8/c1-11(8-7-9-32-14(4)27)17-12(2)19(26-10-16(24-25-26)23(30)31-6)21-18(13(3)22(29)34-21)20(17)33-15(5)28/h10-11,18-21H,3,7-9H2,1-2,4-6H3/t11-,18-,19+,20+,21-/m0/s1
InChIKeyINECTWLEGSIADB-GLBFEIIJSA-N
XLogP1.94
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate (CID 164625993) is methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate is C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@H]2n1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate?
The InChIKey is INECTWLEGSIADB-GLBFEIIJSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-11(8-7-9-32-14(4)27)17-12(2)19(26-10-16(24-25-26)23(30)31-6)21-18(13(3)22(29)34-21)20(17)33-15(5)28/h10-11,18-21H,3,7-9H2,1-2,4-6H3/t11-,18-,19+,20+,21-/m0/s1.
What are the key properties of methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate?
methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3aS,4S,7R,7aS)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl]triazole-4-carboxylate is sourced from PubChem (CID 164625993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).