[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate

C16H18O5 — CID 10979135

IUPAC[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C16H18O5/c1-10(17)20-13-8-7-12-9-19-16(21-15(12)14(13)18)11-5-3-2-4-6-11/h2-8,12-16,18H,9H2,1H3/t12-,13+,14-,15-,16?/m1/s1
InChIKeyATZBUCOUWAFJGG-KJAHXBPPSA-N
MW290.31 g/mol
LogP1.58
Rot. Bonds2

About [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate

[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate (PubChem CID 10979135) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
PubChem CID10979135
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C16H18O5/c1-10(17)20-13-8-7-12-9-19-16(21-15(12)14(13)18)11-5-3-2-4-6-11/h2-8,12-16,18H,9H2,1H3/t12-,13+,14-,15-,16?/m1/s1
InChIKeyATZBUCOUWAFJGG-KJAHXBPPSA-N
XLogP1.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate
CID 11732215
(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
CID 11118405
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11037714
[(4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 101342251
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(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
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 177468118

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate?
The IUPAC name of [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate (CID 10979135) is [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate.
What is the SMILES notation for [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate?
The canonical SMILES for [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate is CC(=O)O[C@H]1C=C[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate?
The InChIKey is ATZBUCOUWAFJGG-KJAHXBPPSA-N. The full InChI is InChI=1S/C16H18O5/c1-10(17)20-13-8-7-12-9-19-16(21-15(12)14(13)18)11-5-3-2-4-6-11/h2-8,12-16,18H,9H2,1H3/t12-,13+,14-,15-,16?/m1/s1.
What are the key properties of [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate?
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate has a molecular weight of 290.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate is sourced from PubChem (CID 10979135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).