[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C20H21FO7S — CID 54389832

IUPAC[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(c4ccccc4F)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C20H21FO7S/c1-12-7-9-13(10-8-12)29(23,24)25-11-16-17(22)18-19(26-16)28-20(2,27-18)14-5-3-4-6-15(14)21/h3-10,16-19,22H,11H2,1-2H3/t16-,17+,18-,19-,20?/m1/s1
InChIKeyVFVLQPCSYWESPW-XBYSNUDESA-N
MW424.45 g/mol
LogP2.21
Rot. Bonds5

About [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 54389832) has the molecular formula C20H21FO7S and a molecular weight of 424.45 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID54389832
Molecular FormulaC20H21FO7S
Molecular Weight424.45 g/mol
Exact Mass424.10
IUPAC Name[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(c4ccccc4F)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C20H21FO7S/c1-12-7-9-13(10-8-12)29(23,24)25-11-16-17(22)18-19(26-16)28-20(2,27-18)14-5-3-4-6-15(14)21/h3-10,16-19,22H,11H2,1-2H3/t16-,17+,18-,19-,20?/m1/s1
InChIKeyVFVLQPCSYWESPW-XBYSNUDESA-N
XLogP2.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 54389832) is [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(c4ccccc4F)O[C@@H]3[C@H]2O)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VFVLQPCSYWESPW-XBYSNUDESA-N. The full InChI is InChI=1S/C20H21FO7S/c1-12-7-9-13(10-8-12)29(23,24)25-11-16-17(22)18-19(26-16)28-20(2,27-18)14-5-3-4-6-15(14)21/h3-10,16-19,22H,11H2,1-2H3/t16-,17+,18-,19-,20?/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 424.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54389832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).