N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide

C21H25NO6 — CID 170507657

IUPACN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N[C@H]1CCO[C@H](CO)[C@H]1O
InChIInChI=1S/C21H25NO6/c1-13-11-15(8-7-14-5-3-2-4-6-14)28-21(26)18(13)20(25)22-16-9-10-27-17(12-23)19(16)24/h2-6,11,16-17,19,23-24H,7-10,12H2,1H3,(H,22,25)/t16-,17+,19-/m0/s1
InChIKeyHFAALWALFAOVHB-SCTDSRPQSA-N
MW387.43 g/mol
LogP0.97
Rot. Bonds6

About N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide

N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide (PubChem CID 170507657) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
PubChem CID170507657
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC NameN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N[C@H]1CCO[C@H](CO)[C@H]1O
InChIInChI=1S/C21H25NO6/c1-13-11-15(8-7-14-5-3-2-4-6-14)28-21(26)18(13)20(25)22-16-9-10-27-17(12-23)19(16)24/h2-6,11,16-17,19,23-24H,7-10,12H2,1H3,(H,22,25)/t16-,17+,19-/m0/s1
InChIKeyHFAALWALFAOVHB-SCTDSRPQSA-N
XLogP0.97
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide (CID 170507657) is N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The canonical SMILES for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N[C@H]1CCO[C@H](CO)[C@H]1O.
What is the InChIKey of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The InChIKey is HFAALWALFAOVHB-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13-11-15(8-7-14-5-3-2-4-6-14)28-21(26)18(13)20(25)22-16-9-10-27-17(12-23)19(16)24/h2-6,11,16-17,19,23-24H,7-10,12H2,1H3,(H,22,25)/t16-,17+,19-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide is sourced from PubChem (CID 170507657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).