methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate

C16H23NO5 — CID 126723100

IUPACmethyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1CC2(CO)O[C@@H](CC(C)C#N)CC[C@@H]2O1
InChIInChI=1S/C16H23NO5/c1-11(9-17)7-12-3-5-14-16(10-18,22-12)8-13(21-14)4-6-15(19)20-2/h4,6,11-14,18H,3,5,7-8,10H2,1-2H3/b6-4+/t11?,12-,13+,14+,16?/m1/s1
InChIKeyIKBOKNUXODLFIO-SLOTUMPASA-N
MW309.36 g/mol
LogP1.33
Rot. Bonds5

About methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate

methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate (PubChem CID 126723100) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
PubChem CID126723100
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1CC2(CO)O[C@@H](CC(C)C#N)CC[C@@H]2O1
InChIInChI=1S/C16H23NO5/c1-11(9-17)7-12-3-5-14-16(10-18,22-12)8-13(21-14)4-6-15(19)20-2/h4,6,11-14,18H,3,5,7-8,10H2,1-2H3/b6-4+/t11?,12-,13+,14+,16?/m1/s1
InChIKeyIKBOKNUXODLFIO-SLOTUMPASA-N
XLogP1.33
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate (CID 126723100) is methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1CC2(CO)O[C@@H](CC(C)C#N)CC[C@@H]2O1.
What is the InChIKey of methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
The InChIKey is IKBOKNUXODLFIO-SLOTUMPASA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(9-17)7-12-3-5-14-16(10-18,22-12)8-13(21-14)4-6-15(19)20-2/h4,6,11-14,18H,3,5,7-8,10H2,1-2H3/b6-4+/t11?,12-,13+,14+,16?/m1/s1.
What are the key properties of methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate has a molecular weight of 309.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate is sourced from PubChem (CID 126723100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).