methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C15H19NO5 — CID 54645843

IUPACmethyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H]2c3cc(N)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11-,13+,15+/m0/s1
InChIKeyHQNYHUFQGPMYGV-SQWGHXPGSA-N
MW293.32 g/mol
LogP0.83
Rot. Bonds3

About methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 54645843) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
PubChem CID54645843
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H]2c3cc(N)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11-,13+,15+/m0/s1
InChIKeyHQNYHUFQGPMYGV-SQWGHXPGSA-N
XLogP0.83
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 54645843) is methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@@H]1C[C@H]2c3cc(N)ccc3O[C@H]2[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The InChIKey is HQNYHUFQGPMYGV-SQWGHXPGSA-N. The full InChI is InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11-,13+,15+/m0/s1.
What are the key properties of methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 293.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 54645843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).