1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate

C16H14O5 — CID 8766447

IUPAC1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O5/c1-11(20-12-5-3-2-4-6-12)16(17)21-13-7-8-14-15(9-13)19-10-18-14/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyBKKFACMCOJKWFC-LLVKDONJSA-N
MW286.28 g/mol
LogP2.79
Rot. Bonds4

About 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate

1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate (PubChem CID 8766447) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
PubChem CID8766447
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O5/c1-11(20-12-5-3-2-4-6-12)16(17)21-13-7-8-14-15(9-13)19-10-18-14/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyBKKFACMCOJKWFC-LLVKDONJSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
(7-methoxynaphthalen-2-yl) 2-phenoxypropanoate
CID 46820145
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
CID 18392507

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate?
The IUPAC name of 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate (CID 8766447) is 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate is C[C@@H](Oc1ccccc1)C(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate?
The InChIKey is BKKFACMCOJKWFC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14O5/c1-11(20-12-5-3-2-4-6-12)16(17)21-13-7-8-14-15(9-13)19-10-18-14/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate?
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate has a molecular weight of 286.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate is sourced from PubChem (CID 8766447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).