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

C22H25NO8 — CID 91636632

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(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
InChIKeyACMPUGFAQBMYFY-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.64
Rot. Bonds6

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

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 91636632) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl 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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
PubChem CID91636632
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(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
InChIKeyACMPUGFAQBMYFY-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (CID 91636632) is methyl 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 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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O.
What is the InChIKey of methyl 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-UHFFFAOYSA-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.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
methyl 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 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 91636632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).