methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate

C21H23NO8 — CID 91636664

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C21H23NO8/c1-26-19(24)10-15(13-2-3-17-18(8-13)29-12-28-17)21-20(25)16(23)9-14(30-21)11-22-4-6-27-7-5-22/h2-3,8-9,15,25H,4-7,10-12H2,1H3
InChIKeyVDPWOKAAEOJLQA-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.60
Rot. Bonds6

About methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 91636664) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
PubChem CID91636664
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C21H23NO8/c1-26-19(24)10-15(13-2-3-17-18(8-13)29-12-28-17)21-20(25)16(23)9-14(30-21)11-22-4-6-27-7-5-22/h2-3,8-9,15,25H,4-7,10-12H2,1H3
InChIKeyVDPWOKAAEOJLQA-UHFFFAOYSA-N
XLogP1.60
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99985814
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
CID 102565067
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 110207805
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 99991410
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
CID 125428144
methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 125430087
methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
CID 125432469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (CID 91636664) is methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is VDPWOKAAEOJLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-26-19(24)10-15(13-2-3-17-18(8-13)29-12-28-17)21-20(25)16(23)9-14(30-21)11-22-4-6-27-7-5-22/h2-3,8-9,15,25H,4-7,10-12H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 417.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 91636664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).