[(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] (E)-3-phenylprop-2-enoate

C23H24O7 — CID 127025571

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] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C23H24O7/c24-13-17-20(26)21(30-19(25)12-11-15-7-3-1-4-8-15)22-23(29-17)27-14-18(28-22)16-9-5-2-6-10-16/h1-12,17-18,20-24,26H,13-14H2/b12-11+/t17-,18+,20-,21+,22-,23-/m1/s1
InChIKeyJFVMSIQQHMLMPM-HZCDGOEZSA-N
MW412.44 g/mol
LogP1.85
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] (E)-3-phenylprop-2-enoate

[(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] (E)-3-phenylprop-2-enoate (PubChem CID 127025571) has the molecular formula C23H24O7 and a molecular weight of 412.44 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] (E)-3-phenylprop-2-enoate.

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] (E)-3-phenylprop-2-enoate
PubChem CID127025571
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
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] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C23H24O7/c24-13-17-20(26)21(30-19(25)12-11-15-7-3-1-4-8-15)22-23(29-17)27-14-18(28-22)16-9-5-2-6-10-16/h1-12,17-18,20-24,26H,13-14H2/b12-11+/t17-,18+,20-,21+,22-,23-/m1/s1
InChIKeyJFVMSIQQHMLMPM-HZCDGOEZSA-N
XLogP1.85
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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] (E)-3-phenylprop-2-enoate with MolForge

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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] (E)-3-phenylprop-2-enoate?
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] (E)-3-phenylprop-2-enoate (CID 127025571) 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] (E)-3-phenylprop-2-enoate.
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] (E)-3-phenylprop-2-enoate?
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] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)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] (E)-3-phenylprop-2-enoate?
The InChIKey is JFVMSIQQHMLMPM-HZCDGOEZSA-N. The full InChI is InChI=1S/C23H24O7/c24-13-17-20(26)21(30-19(25)12-11-15-7-3-1-4-8-15)22-23(29-17)27-14-18(28-22)16-9-5-2-6-10-16/h1-12,17-18,20-24,26H,13-14H2/b12-11+/t17-,18+,20-,21+,22-,23-/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] (E)-3-phenylprop-2-enoate?
[(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] (E)-3-phenylprop-2-enoate has a molecular weight of 412.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 127025571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).