benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate

C22H28O6 — CID 123417748

IUPACbenzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate
SMILESCC(=O)OC1CC2C(=O)OC(C)C2C(CCC(=O)OCc2ccccc2)C1C
InChIInChI=1S/C22H28O6/c1-13-17(9-10-20(24)26-12-16-7-5-4-6-8-16)21-14(2)27-22(25)18(21)11-19(13)28-15(3)23/h4-8,13-14,17-19,21H,9-12H2,1-3H3
InChIKeyJLCKLIUPBKESKO-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.28
Rot. Bonds6

About benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate

benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate (PubChem CID 123417748) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate
PubChem CID123417748
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namebenzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate
SMILESCC(=O)OC1CC2C(=O)OC(C)C2C(CCC(=O)OCc2ccccc2)C1C
InChIInChI=1S/C22H28O6/c1-13-17(9-10-20(24)26-12-16-7-5-4-6-8-16)21-14(2)27-22(25)18(21)11-19(13)28-15(3)23/h4-8,13-14,17-19,21H,9-12H2,1-3H3
InChIKeyJLCKLIUPBKESKO-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 130351734
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate
CID 59010997
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate?
The IUPAC name of benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate (CID 123417748) is benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate.
What is the SMILES notation for benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate?
The canonical SMILES for benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate is CC(=O)OC1CC2C(=O)OC(C)C2C(CCC(=O)OCc2ccccc2)C1C.
What is the InChIKey of benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate?
The InChIKey is JLCKLIUPBKESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-13-17(9-10-20(24)26-12-16-7-5-4-6-8-16)21-14(2)27-22(25)18(21)11-19(13)28-15(3)23/h4-8,13-14,17-19,21H,9-12H2,1-3H3.
What are the key properties of benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate?
benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate has a molecular weight of 388.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate is sourced from PubChem (CID 123417748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).