[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate

C16H19NO6 — CID 7761469

IUPAC[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H]2O[C@H]2[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C16H19NO6/c1-9(18)21-8-11-13-14(23-13)12(16(20-2)22-11)17-15(19)10-6-4-3-5-7-10/h3-7,11-14,16H,8H2,1-2H3,(H,17,19)/t11-,12-,13-,14+,16-/m1/s1
InChIKeyLWEBWHDXIFHBJK-AQDIXCGQSA-N
MW321.33 g/mol
LogP0.49
Rot. Bonds5

About [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate

[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate (PubChem CID 7761469) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
PubChem CID7761469
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H]2O[C@H]2[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C16H19NO6/c1-9(18)21-8-11-13-14(23-13)12(16(20-2)22-11)17-15(19)10-6-4-3-5-7-10/h3-7,11-14,16H,8H2,1-2H3,(H,17,19)/t11-,12-,13-,14+,16-/m1/s1
InChIKeyLWEBWHDXIFHBJK-AQDIXCGQSA-N
XLogP0.49
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
CID 101267473
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
The IUPAC name of [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate (CID 7761469) is [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@H]2O[C@H]2[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
The InChIKey is LWEBWHDXIFHBJK-AQDIXCGQSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(18)21-8-11-13-14(23-13)12(16(20-2)22-11)17-15(19)10-6-4-3-5-7-10/h3-7,11-14,16H,8H2,1-2H3,(H,17,19)/t11-,12-,13-,14+,16-/m1/s1.
What are the key properties of [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate has a molecular weight of 321.33 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate is sourced from PubChem (CID 7761469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).