ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

C19H33NO4 — CID 143786682

IUPACethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
SMILESCC.CC[C@]12C[C@H](CCC(=O)OC)O[C@H]1CC[C@H](CC(C)C#N)O2
InChIInChI=1S/C17H27NO4.C2H6/c1-4-17-10-14(6-8-16(19)20-3)21-15(17)7-5-13(22-17)9-12(2)11-18;1-2/h12-15H,4-10H2,1-3H3;1-2H3/t12?,13-,14+,15+,17+;/m1./s1
InChIKeyGSJKVTLDPNYPBC-XTMUUMAOSA-N
MW339.48 g/mol
LogP4.00
Rot. Bonds6

About ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate (PubChem CID 143786682) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
PubChem CID143786682
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nameethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
SMILESCC.CC[C@]12C[C@H](CCC(=O)OC)O[C@H]1CC[C@H](CC(C)C#N)O2
InChIInChI=1S/C17H27NO4.C2H6/c1-4-17-10-14(6-8-16(19)20-3)21-15(17)7-5-13(22-17)9-12(2)11-18;1-2/h12-15H,4-10H2,1-3H3;1-2H3/t12?,13-,14+,15+,17+;/m1./s1
InChIKeyGSJKVTLDPNYPBC-XTMUUMAOSA-N
XLogP4.00
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The IUPAC name of ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate (CID 143786682) is ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate.
What is the SMILES notation for ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The canonical SMILES for ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate is CC.CC[C@]12C[C@H](CCC(=O)OC)O[C@H]1CC[C@H](CC(C)C#N)O2.
What is the InChIKey of ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The InChIKey is GSJKVTLDPNYPBC-XTMUUMAOSA-N. The full InChI is InChI=1S/C17H27NO4.C2H6/c1-4-17-10-14(6-8-16(19)20-3)21-15(17)7-5-13(22-17)9-12(2)11-18;1-2/h12-15H,4-10H2,1-3H3;1-2H3/t12?,13-,14+,15+,17+;/m1./s1.
What are the key properties of ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate has a molecular weight of 339.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate is sourced from PubChem (CID 143786682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).