methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate

C22H25NO8 — CID 99984912

IUPACmethyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C22H25NO8/c1-27-20(25)12-16(14-2-3-18-19(10-14)30-9-8-29-18)22-21(26)17(24)11-15(31-22)13-23-4-6-28-7-5-23/h2-3,10-11,16,26H,4-9,12-13H2,1H3/t16-/m1/s1
InChIKeyACMPUGFAQBMYFY-MRXNPFEDSA-N
MW431.44 g/mol
LogP1.64
Rot. Bonds6

About methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate

methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 99984912) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
PubChem CID99984912
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namemethyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C22H25NO8/c1-27-20(25)12-16(14-2-3-18-19(10-14)30-9-8-29-18)22-21(26)17(24)11-15(31-22)13-23-4-6-28-7-5-23/h2-3,10-11,16,26H,4-9,12-13H2,1H3/t16-/m1/s1
InChIKeyACMPUGFAQBMYFY-MRXNPFEDSA-N
XLogP1.64
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.64
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 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
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 (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
CID 110206686
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 99991410
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-[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
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 125122308

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of 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) is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is ACMPUGFAQBMYFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO8/c1-27-20(25)12-16(14-2-3-18-19(10-14)30-9-8-29-18)22-21(26)17(24)11-15(31-22)13-23-4-6-28-7-5-23/h2-3,10-11,16,26H,4-9,12-13H2,1H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 431.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 99984912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).