[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate

C18H31F3O8S — CID 88576267

IUPAC[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
SMILESCCCCOC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H]2OC(C)(C)OC2C1OCCCC
InChIInChI=1S/C18H31F3O8S/c1-5-7-9-24-11-17(12-26-30(22,23)18(19,20)21)14(25-10-8-6-2)13-15(29-17)28-16(3,4)27-13/h13-15H,5-12H2,1-4H3/t13?,14?,15-,17+/m0/s1
InChIKeyKWRAGYWGBSRYBO-UMPYDWHISA-N
MW464.50 g/mol
LogP3.10
Rot. Bonds12

About [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate

[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate (PubChem CID 88576267) has the molecular formula C18H31F3O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
PubChem CID88576267
Molecular FormulaC18H31F3O8S
Molecular Weight464.50 g/mol
Exact Mass464.17
IUPAC Name[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
SMILESCCCCOC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H]2OC(C)(C)OC2C1OCCCC
InChIInChI=1S/C18H31F3O8S/c1-5-7-9-24-11-17(12-26-30(22,23)18(19,20)21)14(25-10-8-6-2)13-15(29-17)28-16(3,4)27-13/h13-15H,5-12H2,1-4H3/t13?,14?,15-,17+/m0/s1
InChIKeyKWRAGYWGBSRYBO-UMPYDWHISA-N
XLogP3.10
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate (CID 88576267) is [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate is CCCCOC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H]2OC(C)(C)OC2C1OCCCC.
What is the InChIKey of [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate?
The InChIKey is KWRAGYWGBSRYBO-UMPYDWHISA-N. The full InChI is InChI=1S/C18H31F3O8S/c1-5-7-9-24-11-17(12-26-30(22,23)18(19,20)21)14(25-10-8-6-2)13-15(29-17)28-16(3,4)27-13/h13-15H,5-12H2,1-4H3/t13?,14?,15-,17+/m0/s1.
What are the key properties of [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate?
[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate has a molecular weight of 464.50 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 88576267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).