(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol

C14H16O4 — CID 11118405

IUPAC(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
SMILESO[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@@H]1O
InChIInChI=1S/C14H16O4/c15-11-7-6-10-8-17-14(18-13(10)12(11)16)9-4-2-1-3-5-9/h1-7,10-16H,8H2/t10-,11+,12-,13-,14?/m1/s1
InChIKeyZNRQRCYJSGBDKN-DYPLGBCKSA-N
MW248.28 g/mol
LogP1.01
Rot. Bonds1

About (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol

(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol (PubChem CID 11118405) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
PubChem CID11118405
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
SMILESO[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@@H]1O
InChIInChI=1S/C14H16O4/c15-11-7-6-10-8-17-14(18-13(10)12(11)16)9-4-2-1-3-5-9/h1-7,10-16H,8H2/t10-,11+,12-,13-,14?/m1/s1
InChIKeyZNRQRCYJSGBDKN-DYPLGBCKSA-N
XLogP1.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol
CID 58388646
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(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
(2R,4aR,8S,8aS)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11053563
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
CID 44514113
(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,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol?
The IUPAC name of (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol (CID 11118405) is (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol.
What is the SMILES notation for (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol?
The canonical SMILES for (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol is O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@@H]1O.
What is the InChIKey of (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol?
The InChIKey is ZNRQRCYJSGBDKN-DYPLGBCKSA-N. The full InChI is InChI=1S/C14H16O4/c15-11-7-6-10-8-17-14(18-13(10)12(11)16)9-4-2-1-3-5-9/h1-7,10-16H,8H2/t10-,11+,12-,13-,14?/m1/s1.
What are the key properties of (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol?
(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol has a molecular weight of 248.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol is sourced from PubChem (CID 11118405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).