methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate

C28H31NO7 — CID 11294844

IUPACmethyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1Cc2ccc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc2C1
InChIInChI=1S/C28H31NO7/c1-18(30)34-17-27-26(35-19(2)31)12-11-25(36-27)21-9-10-22-15-29(16-23(22)14-21)24(28(32)33-3)13-20-7-5-4-6-8-20/h4-12,14,24-27H,13,15-17H2,1-3H3/t24-,25-,26-,27+/m0/s1
InChIKeyZRONEXGOOHLHHM-YIPNQBBMSA-N
MW493.56 g/mol
LogP3.28
Rot. Bonds8

About methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate

methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate (PubChem CID 11294844) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate
PubChem CID11294844
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Namemethyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1Cc2ccc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc2C1
InChIInChI=1S/C28H31NO7/c1-18(30)34-17-27-26(35-19(2)31)12-11-25(36-27)21-9-10-22-15-29(16-23(22)14-21)24(28(32)33-3)13-20-7-5-4-6-8-20/h4-12,14,24-27H,13,15-17H2,1-3H3/t24-,25-,26-,27+/m0/s1
InChIKeyZRONEXGOOHLHHM-YIPNQBBMSA-N
XLogP3.28
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate with MolForge

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Related Compounds

dimethyl 5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 101367443
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 144652849
[(2R,3S,6S)-3-acetyloxy-6-(3-tert-butyl-4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10882973
dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 101367448
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
[(2R,3S)-3-acetyloxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 118052431
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 86697578
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate (CID 11294844) is methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1Cc2ccc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc2C1.
What is the InChIKey of methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate?
The InChIKey is ZRONEXGOOHLHHM-YIPNQBBMSA-N. The full InChI is InChI=1S/C28H31NO7/c1-18(30)34-17-27-26(35-19(2)31)12-11-25(36-27)21-9-10-22-15-29(16-23(22)14-21)24(28(32)33-3)13-20-7-5-4-6-8-20/h4-12,14,24-27H,13,15-17H2,1-3H3/t24-,25-,26-,27+/m0/s1.
What are the key properties of methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate?
methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate has a molecular weight of 493.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroisoindol-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 11294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).