ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate

C17H22O6 — CID 11370682

IUPACethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O
InChIInChI=1S/C17H22O6/c1-2-20-16(19)9-13-12(18)8-14-15(22-13)10-21-17(23-14)11-6-4-3-5-7-11/h3-7,12-15,17-18H,2,8-10H2,1H3/t12-,13+,14+,15-,17-/m1/s1
InChIKeyJGBPWHLVMOSXAW-RUCLQGLUSA-N
MW322.36 g/mol
LogP1.57
Rot. Bonds4

About ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate

ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate (PubChem CID 11370682) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
PubChem CID11370682
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nameethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O
InChIInChI=1S/C17H22O6/c1-2-20-16(19)9-13-12(18)8-14-15(22-13)10-21-17(23-14)11-6-4-3-5-7-11/h3-7,12-15,17-18H,2,8-10H2,1H3/t12-,13+,14+,15-,17-/m1/s1
InChIKeyJGBPWHLVMOSXAW-RUCLQGLUSA-N
XLogP1.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate (CID 11370682) is ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O.
What is the InChIKey of ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?
The InChIKey is JGBPWHLVMOSXAW-RUCLQGLUSA-N. The full InChI is InChI=1S/C17H22O6/c1-2-20-16(19)9-13-12(18)8-14-15(22-13)10-21-17(23-14)11-6-4-3-5-7-11/h3-7,12-15,17-18H,2,8-10H2,1H3/t12-,13+,14+,15-,17-/m1/s1.
What are the key properties of ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?
ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate has a molecular weight of 322.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate is sourced from PubChem (CID 11370682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).