(4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol

C13H17NO4 — CID 102415314

IUPAC(4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol
SMILESO[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2NC[C@@H]1O
InChIInChI=1S/C13H17NO4/c15-10-6-14-9-7-17-13(18-12(9)11(10)16)8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11-,12-,13?/m1/s1
InChIKeyHPHNQCIDSJUXPV-CEHFSTBQSA-N
MW251.28 g/mol
LogP-0.21
Rot. Bonds1

About (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol

(4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol (PubChem CID 102415314) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol.

Molecular Properties

Compound Name(4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol
PubChem CID102415314
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol
SMILESO[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2NC[C@@H]1O
InChIInChI=1S/C13H17NO4/c15-10-6-14-9-7-17-13(18-12(9)11(10)16)8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11-,12-,13?/m1/s1
InChIKeyHPHNQCIDSJUXPV-CEHFSTBQSA-N
XLogP-0.21
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol with MolForge

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Related Compounds

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(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
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(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
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(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
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(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
CID 11118405
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol?
The IUPAC name of (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol (CID 102415314) is (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol.
What is the SMILES notation for (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol?
The canonical SMILES for (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol is O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2NC[C@@H]1O.
What is the InChIKey of (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol?
The InChIKey is HPHNQCIDSJUXPV-CEHFSTBQSA-N. The full InChI is InChI=1S/C13H17NO4/c15-10-6-14-9-7-17-13(18-12(9)11(10)16)8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11-,12-,13?/m1/s1.
What are the key properties of (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol?
(4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol has a molecular weight of 251.28 g/mol, XLogP of -0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8R,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol is sourced from PubChem (CID 102415314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).