methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

C15H23NO5 — CID 139377391

IUPACmethyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CC2(CO)O[C@@H](CCC#N)CCC2O1
InChIInChI=1S/C15H23NO5/c1-19-14(18)7-5-12-9-15(10-17)13(20-12)6-4-11(21-15)3-2-8-16/h11-13,17H,2-7,9-10H2,1H3/t11-,12-,13?,15?/m0/s1
InChIKeyJSLHRBBTSDYVBG-YKQCJFHZSA-N
MW297.35 g/mol
LogP1.31
Rot. Bonds6

About methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate (PubChem CID 139377391) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
PubChem CID139377391
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CC2(CO)O[C@@H](CCC#N)CCC2O1
InChIInChI=1S/C15H23NO5/c1-19-14(18)7-5-12-9-15(10-17)13(20-12)6-4-11(21-15)3-2-8-16/h11-13,17H,2-7,9-10H2,1H3/t11-,12-,13?,15?/m0/s1
InChIKeyJSLHRBBTSDYVBG-YKQCJFHZSA-N
XLogP1.31
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate (CID 139377391) is methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate is COC(=O)CC[C@H]1CC2(CO)O[C@@H](CCC#N)CCC2O1.
What is the InChIKey of methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The InChIKey is JSLHRBBTSDYVBG-YKQCJFHZSA-N. The full InChI is InChI=1S/C15H23NO5/c1-19-14(18)7-5-12-9-15(10-17)13(20-12)6-4-11(21-15)3-2-8-16/h11-13,17H,2-7,9-10H2,1H3/t11-,12-,13?,15?/m0/s1.
What are the key properties of methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate has a molecular weight of 297.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate is sourced from PubChem (CID 139377391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).