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

C18H22O4 — CID 101339591

IUPAC[(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C=C[C@H]2COC(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C18H22O4/c1-2-6-17(19)21-15-10-9-14-12-20-18(22-16(14)11-15)13-7-4-3-5-8-13/h3-5,7-10,14-16,18H,2,6,11-12H2,1H3/t14-,15+,16+,18?/m0/s1
InChIKeyKHQQEWOTJAPUSV-AGLYMACPSA-N
MW302.37 g/mol
LogP3.39
Rot. Bonds4

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

[(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate (PubChem CID 101339591) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate.

Molecular Properties

Compound Name[(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate
PubChem CID101339591
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C=C[C@H]2COC(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C18H22O4/c1-2-6-17(19)21-15-10-9-14-12-20-18(22-16(14)11-15)13-7-4-3-5-8-13/h3-5,7-10,14-16,18H,2,6,11-12H2,1H3/t14-,15+,16+,18?/m0/s1
InChIKeyKHQQEWOTJAPUSV-AGLYMACPSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate with MolForge

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Related Compounds

(8aS)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-ol
CID 58388646
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957
[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
CID 96925827
[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] butanoate
CID 11135628
(4aR,7S,8R,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine-7,8-diol
CID 11118405
[(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
[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 124678715
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
[(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 66883141
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate
CID 11640519

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate?
The IUPAC name of [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate (CID 101339591) is [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate.
What is the SMILES notation for [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate?
The canonical SMILES for [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate is CCCC(=O)O[C@@H]1C=C[C@H]2COC(c3ccccc3)O[C@@H]2C1.
What is the InChIKey of [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate?
The InChIKey is KHQQEWOTJAPUSV-AGLYMACPSA-N. The full InChI is InChI=1S/C18H22O4/c1-2-6-17(19)21-15-10-9-14-12-20-18(22-16(14)11-15)13-7-4-3-5-8-13/h3-5,7-10,14-16,18H,2,6,11-12H2,1H3/t14-,15+,16+,18?/m0/s1.
What are the key properties of [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate?
[(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate has a molecular weight of 302.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,8aR)-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] butanoate is sourced from PubChem (CID 101339591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).