[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate

C19H27NO7 — CID 127025869

IUPAC[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C19H27NO7/c1-10(2)14(20)18(23)27-16-15(22)12(8-21)26-19-17(16)25-13(9-24-19)11-6-4-3-5-7-11/h3-7,10,12-17,19,21-22H,8-9,20H2,1-2H3/t12-,13+,14-,15-,16+,17-,19-/m1/s1
InChIKeyVGUWBHGUCAMMKR-IVEHAJSJSA-N
MW381.43 g/mol
LogP0.12
Rot. Bonds5

About [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate

[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 127025869) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID127025869
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C19H27NO7/c1-10(2)14(20)18(23)27-16-15(22)12(8-21)26-19-17(16)25-13(9-24-19)11-6-4-3-5-7-11/h3-7,10,12-17,19,21-22H,8-9,20H2,1-2H3/t12-,13+,14-,15-,16+,17-,19-/m1/s1
InChIKeyVGUWBHGUCAMMKR-IVEHAJSJSA-N
XLogP0.12
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate (CID 127025869) is [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is VGUWBHGUCAMMKR-IVEHAJSJSA-N. The full InChI is InChI=1S/C19H27NO7/c1-10(2)14(20)18(23)27-16-15(22)12(8-21)26-19-17(16)25-13(9-24-19)11-6-4-3-5-7-11/h3-7,10,12-17,19,21-22H,8-9,20H2,1-2H3/t12-,13+,14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate?
[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 381.43 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 127025869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).