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

C17H23NO5 — CID 54647350

IUPACmethyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-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(C)C)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15+,17-/m1/s1
InChIKeyLRUFLDYNMXBWAO-RKHKHNFPSA-N
MW321.37 g/mol
LogP1.31
Rot. Bonds4

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

methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 54647350) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
PubChem CID54647350
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-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(C)C)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15+,17-/m1/s1
InChIKeyLRUFLDYNMXBWAO-RKHKHNFPSA-N
XLogP1.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-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-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 54647350) is methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-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-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-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(C)C)ccc3O[C@H]2[C@H](CO)O1.
What is the InChIKey of methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The InChIKey is LRUFLDYNMXBWAO-RKHKHNFPSA-N. The full InChI is InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15+,17-/m1/s1.
What are the key properties of methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 321.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 54647350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).