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

C18H23NO7 — CID 46904226

IUPACmethyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)OC)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C18H23NO7/c1-23-9-16(21)19-10-3-4-14-12(5-10)13-6-11(7-17(22)24-2)25-15(8-20)18(13)26-14/h3-5,11,13,15,18,20H,6-9H2,1-2H3,(H,19,21)/t11-,13+,15-,18-/m1/s1
InChIKeyUQOQCOXZGHGBJV-VPSJLMRDSA-N
MW365.38 g/mol
LogP0.83
Rot. Bonds6

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

methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 46904226) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
PubChem CID46904226
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namemethyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)OC)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C18H23NO7/c1-23-9-16(21)19-10-3-4-14-12(5-10)13-6-11(7-17(22)24-2)25-15(8-20)18(13)26-14/h3-5,11,13,15,18,20H,6-9H2,1-2H3,(H,19,21)/t11-,13+,15-,18-/m1/s1
InChIKeyUQOQCOXZGHGBJV-VPSJLMRDSA-N
XLogP0.83
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 46904226) is methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)OC)O[C@H](CO)[C@@H]1O2.
What is the InChIKey of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The InChIKey is UQOQCOXZGHGBJV-VPSJLMRDSA-N. The full InChI is InChI=1S/C18H23NO7/c1-23-9-16(21)19-10-3-4-14-12(5-10)13-6-11(7-17(22)24-2)25-15(8-20)18(13)26-14/h3-5,11,13,15,18,20H,6-9H2,1-2H3,(H,19,21)/t11-,13+,15-,18-/m1/s1.
What are the key properties of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 365.38 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 46904226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).