[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

C22H24O8S — CID 66553997

IUPAC[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H24O8S/c1-14-9-11-16(12-10-14)31(24,25)26-13-17-18(19-21(27-17)30-22(2,3)29-19)28-20(23)15-7-5-4-6-8-15/h4-12,17-19,21H,13H2,1-3H3/t17-,18+,19-,21-/m1/s1
InChIKeyPSMLHJBSLGLXKA-RCLSDMTESA-N
MW448.49 g/mol
LogP2.80
Rot. Bonds6

About [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (PubChem CID 66553997) has the molecular formula C22H24O8S and a molecular weight of 448.49 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
PubChem CID66553997
Molecular FormulaC22H24O8S
Molecular Weight448.49 g/mol
Exact Mass448.12
IUPAC Name[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H24O8S/c1-14-9-11-16(12-10-14)31(24,25)26-13-17-18(19-21(27-17)30-22(2,3)29-19)28-20(23)15-7-5-4-6-8-15/h4-12,17-19,21H,13H2,1-3H3/t17-,18+,19-,21-/m1/s1
InChIKeyPSMLHJBSLGLXKA-RCLSDMTESA-N
XLogP2.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (CID 66553997) is [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The InChIKey is PSMLHJBSLGLXKA-RCLSDMTESA-N. The full InChI is InChI=1S/C22H24O8S/c1-14-9-11-16(12-10-14)31(24,25)26-13-17-18(19-21(27-17)30-22(2,3)29-19)28-20(23)15-7-5-4-6-8-15/h4-12,17-19,21H,13H2,1-3H3/t17-,18+,19-,21-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate has a molecular weight of 448.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is sourced from PubChem (CID 66553997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).