methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate

C22H27NO8 — CID 99985814

IUPACmethyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C22H27NO8/c1-28-19-4-3-14(9-15(19)13-24)17(11-20(26)29-2)22-21(27)18(25)10-16(31-22)12-23-5-7-30-8-6-23/h3-4,9-10,17,24,27H,5-8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyODASSJKRCUSMID-KRWDZBQOSA-N
MW433.46 g/mol
LogP1.37
Rot. Bonds8

About methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate

methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 99985814) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
PubChem CID99985814
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Namemethyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C22H27NO8/c1-28-19-4-3-14(9-15(19)13-24)17(11-20(26)29-2)22-21(27)18(25)10-16(31-22)12-23-5-7-30-8-6-23/h3-4,9-10,17,24,27H,5-8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyODASSJKRCUSMID-KRWDZBQOSA-N
XLogP1.37
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
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-[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
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 110206412
methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 125428680

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate (CID 99985814) is methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is ODASSJKRCUSMID-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO8/c1-28-19-4-3-14(9-15(19)13-24)17(11-20(26)29-2)22-21(27)18(25)10-16(31-22)12-23-5-7-30-8-6-23/h3-4,9-10,17,24,27H,5-8,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate?
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 433.46 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 99985814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).