[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate

C16H19FO6 — CID 3081511

IUPAC[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)COC(=O)c3ccccc3)[C@H](F)[C@H]2O1
InChIInChI=1S/C16H19FO6/c1-16(2)22-13-11(17)12(21-15(13)23-16)10(18)8-20-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11+,12-,13-,15-/m1/s1
InChIKeyKWTCJBZBPXSFRW-WPLOAARJSA-N
MW326.32 g/mol
LogP1.42
Rot. Bonds4

About [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate

[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate (PubChem CID 3081511) has the molecular formula C16H19FO6 and a molecular weight of 326.32 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
PubChem CID3081511
Molecular FormulaC16H19FO6
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)COC(=O)c3ccccc3)[C@H](F)[C@H]2O1
InChIInChI=1S/C16H19FO6/c1-16(2)22-13-11(17)12(21-15(13)23-16)10(18)8-20-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11+,12-,13-,15-/m1/s1
InChIKeyKWTCJBZBPXSFRW-WPLOAARJSA-N
XLogP1.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate with MolForge

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Related Compounds

CID 12314096
CID 12314096
CID 298316
CID 298316
CID 10906400
CID 10906400
CID 23653
CID 23653
CID 81455
CID 81455
CID 12444646
CID 12444646
CID 137637549
CID 137637549
CID 5319332
CID 5319332
CID 24879693
CID 24879693
CID 11754171
CID 11754171
CID 44561021
CID 44561021
CID 2882578
CID 2882578

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate (CID 3081511) is [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate is CC1(C)O[C@H]2O[C@H]([C@H](O)COC(=O)c3ccccc3)[C@H](F)[C@H]2O1.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
The InChIKey is KWTCJBZBPXSFRW-WPLOAARJSA-N. The full InChI is InChI=1S/C16H19FO6/c1-16(2)22-13-11(17)12(21-15(13)23-16)10(18)8-20-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11+,12-,13-,15-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate has a molecular weight of 326.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate is sourced from PubChem (CID 3081511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).