[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate

C17H24F3NO8S — CID 88561180

IUPAC[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate
SMILESCC(C#N)CC1CCC2OC(CCCOC(=O)O)C(COS(=O)(=O)C(F)(F)F)C2O1
InChIInChI=1S/C17H24F3NO8S/c1-10(8-21)7-11-4-5-14-15(28-11)12(9-27-30(24,25)17(18,19)20)13(29-14)3-2-6-26-16(22)23/h10-15H,2-7,9H2,1H3,(H,22,23)
InChIKeyPMLUBJAIFDKEFV-UHFFFAOYSA-N
MW459.44 g/mol
LogP2.81
Rot. Bonds9

About [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate

[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate (PubChem CID 88561180) has the molecular formula C17H24F3NO8S and a molecular weight of 459.44 g/mol. Its IUPAC name is [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate
PubChem CID88561180
Molecular FormulaC17H24F3NO8S
Molecular Weight459.44 g/mol
Exact Mass459.12
IUPAC Name[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate
SMILESCC(C#N)CC1CCC2OC(CCCOC(=O)O)C(COS(=O)(=O)C(F)(F)F)C2O1
InChIInChI=1S/C17H24F3NO8S/c1-10(8-21)7-11-4-5-14-15(28-11)12(9-27-30(24,25)17(18,19)20)13(29-14)3-2-6-26-16(22)23/h10-15H,2-7,9H2,1H3,(H,22,23)
InChIKeyPMLUBJAIFDKEFV-UHFFFAOYSA-N
XLogP2.81
TPSA132.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate (CID 88561180) is [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate is CC(C#N)CC1CCC2OC(CCCOC(=O)O)C(COS(=O)(=O)C(F)(F)F)C2O1.
What is the InChIKey of [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate?
The InChIKey is PMLUBJAIFDKEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO8S/c1-10(8-21)7-11-4-5-14-15(28-11)12(9-27-30(24,25)17(18,19)20)13(29-14)3-2-6-26-16(22)23/h10-15H,2-7,9H2,1H3,(H,22,23).
What are the key properties of [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate?
[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate has a molecular weight of 459.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 88561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).