(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol

C14H16O3 — CID 58388646

IUPAC(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol
SMILESOC1C=CC2COC(c3ccccc3)O[C@H]2C1
InChIInChI=1S/C14H16O3/c15-12-7-6-11-9-16-14(17-13(11)8-12)10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11?,12?,13-,14?/m0/s1
InChIKeyBSAZMBOWENCUCV-RFPFOJJUSA-N
MW232.28 g/mol
LogP2.04
Rot. Bonds1

About (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol

(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol (PubChem CID 58388646) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol.

Molecular Properties

Compound Name(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol
PubChem CID58388646
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol
SMILESOC1C=CC2COC(c3ccccc3)O[C@H]2C1
InChIInChI=1S/C14H16O3/c15-12-7-6-11-9-16-14(17-13(11)8-12)10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11?,12?,13-,14?/m0/s1
InChIKeyBSAZMBOWENCUCV-RFPFOJJUSA-N
XLogP2.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
CID 11118405
[(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate
CID 101339591
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(1R,6R,8S)-10-phenyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-ol
CID 130283147
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(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
(2R,4aR,8S,8aS)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11053563
(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
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol?
The IUPAC name of (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol (CID 58388646) is (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol.
What is the SMILES notation for (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol?
The canonical SMILES for (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol is OC1C=CC2COC(c3ccccc3)O[C@H]2C1.
What is the InChIKey of (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol?
The InChIKey is BSAZMBOWENCUCV-RFPFOJJUSA-N. The full InChI is InChI=1S/C14H16O3/c15-12-7-6-11-9-16-14(17-13(11)8-12)10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11?,12?,13-,14?/m0/s1.
What are the key properties of (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol?
(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol has a molecular weight of 232.28 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol is sourced from PubChem (CID 58388646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).