ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate

C17H27NO6 — CID 16743244

IUPACethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C/C=C\C[C@H](C(=O)N(C)C)O[C@H]2C[C@H]1O
InChIInChI=1S/C17H27NO6/c1-4-22-16(20)10-14-11(19)9-15-12(23-14)7-5-6-8-13(24-15)17(21)18(2)3/h5-6,11-15,19H,4,7-10H2,1-3H3/b6-5-/t11-,12+,13-,14-,15+/m1/s1
InChIKeyJBDZLJRGOLSVDE-PJDRBYPZSA-N
MW341.40 g/mol
LogP0.65
Rot. Bonds4

About ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate

ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate (PubChem CID 16743244) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate
PubChem CID16743244
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nameethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C/C=C\C[C@H](C(=O)N(C)C)O[C@H]2C[C@H]1O
InChIInChI=1S/C17H27NO6/c1-4-22-16(20)10-14-11(19)9-15-12(23-14)7-5-6-8-13(24-15)17(21)18(2)3/h5-6,11-15,19H,4,7-10H2,1-3H3/b6-5-/t11-,12+,13-,14-,15+/m1/s1
InChIKeyJBDZLJRGOLSVDE-PJDRBYPZSA-N
XLogP0.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate (CID 16743244) is ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate is CCOC(=O)C[C@H]1O[C@H]2C/C=C\C[C@H](C(=O)N(C)C)O[C@H]2C[C@H]1O.
What is the InChIKey of ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate?
The InChIKey is JBDZLJRGOLSVDE-PJDRBYPZSA-N. The full InChI is InChI=1S/C17H27NO6/c1-4-22-16(20)10-14-11(19)9-15-12(23-14)7-5-6-8-13(24-15)17(21)18(2)3/h5-6,11-15,19H,4,7-10H2,1-3H3/b6-5-/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate?
ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate has a molecular weight of 341.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate is sourced from PubChem (CID 16743244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).