3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate

C21H24O5 — CID 101012842

IUPAC3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate
SMILESCC(=O)OCCCO[C@@H]1O[C@H](COCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H24O5/c1-16(22)24-12-7-13-25-21-19-11-6-5-10-18(19)20(26-21)15-23-14-17-8-3-2-4-9-17/h2-6,8-11,20-21H,7,12-15H2,1H3/t20-,21-/m1/s1
InChIKeyHFCRSODLXIOGMS-NHCUHLMSSA-N
MW356.42 g/mol
LogP3.94
Rot. Bonds9

About 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate

3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate (PubChem CID 101012842) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate.

Molecular Properties

Compound Name3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate
PubChem CID101012842
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate
SMILESCC(=O)OCCCO[C@@H]1O[C@H](COCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H24O5/c1-16(22)24-12-7-13-25-21-19-11-6-5-10-18(19)20(26-21)15-23-14-17-8-3-2-4-9-17/h2-6,8-11,20-21H,7,12-15H2,1H3/t20-,21-/m1/s1
InChIKeyHFCRSODLXIOGMS-NHCUHLMSSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1-methoxy-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran
CID 11471215
benzyl acetate;butyl acetate
CID 158391193
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
benzyl acetate
CID 8785
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,30,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 44606511
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate?
The IUPAC name of 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate (CID 101012842) is 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate.
What is the SMILES notation for 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate?
The canonical SMILES for 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate is CC(=O)OCCCO[C@@H]1O[C@H](COCc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate?
The InChIKey is HFCRSODLXIOGMS-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H24O5/c1-16(22)24-12-7-13-25-21-19-11-6-5-10-18(19)20(26-21)15-23-14-17-8-3-2-4-9-17/h2-6,8-11,20-21H,7,12-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate?
3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate has a molecular weight of 356.42 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate is sourced from PubChem (CID 101012842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).