methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C16H19NO5 — CID 54640623

IUPACmethyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1
InChIInChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1
InChIKeyGVTOYTHYWUUIIC-IHRRRGAJSA-N
MW305.33 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 54640623) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID54640623
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1
InChIInChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1
InChIKeyGVTOYTHYWUUIIC-IHRRRGAJSA-N
XLogP0.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 54640623) is methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is GVTOYTHYWUUIIC-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1.
What are the key properties of methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 305.33 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 54640623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).