methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate

C17H25NO6 — CID 56668319

IUPACmethyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)[C@H](O)C1
InChIInChI=1S/C17H25NO6/c1-22-16(21)14(8-12-6-4-3-5-7-12)18-9-13(11-19)24-17(23-2)15(20)10-18/h3-7,13-15,17,19-20H,8-11H2,1-2H3/t13-,14?,15+,17-/m0/s1
InChIKeyVUPPZBNLVMSGCW-XYTFJFLWSA-N
MW339.39 g/mol
LogP-0.20
Rot. Bonds6

About methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate

methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate (PubChem CID 56668319) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate
PubChem CID56668319
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namemethyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)[C@H](O)C1
InChIInChI=1S/C17H25NO6/c1-22-16(21)14(8-12-6-4-3-5-7-12)18-9-13(11-19)24-17(23-2)15(20)10-18/h3-7,13-15,17,19-20H,8-11H2,1-2H3/t13-,14?,15+,17-/m0/s1
InChIKeyVUPPZBNLVMSGCW-XYTFJFLWSA-N
XLogP-0.20
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate (CID 56668319) is methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)[C@H](O)C1.
What is the InChIKey of methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate?
The InChIKey is VUPPZBNLVMSGCW-XYTFJFLWSA-N. The full InChI is InChI=1S/C17H25NO6/c1-22-16(21)14(8-12-6-4-3-5-7-12)18-9-13(11-19)24-17(23-2)15(20)10-18/h3-7,13-15,17,19-20H,8-11H2,1-2H3/t13-,14?,15+,17-/m0/s1.
What are the key properties of methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate?
methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate has a molecular weight of 339.39 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 56668319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).