(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C15H20O7S — CID 54137654

IUPAC(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCc1ccc(S(=O)(=O)C(O)[C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C15H20O7S/c1-8-4-6-9(7-5-8)23(18,19)13(17)11-10(16)12-14(20-11)22-15(2,3)21-12/h4-7,10-14,16-17H,1-3H3/t10-,11-,12+,13?,14?/m0/s1
InChIKeyNYVRROXSOKFOLP-OMXXWXSESA-N
MW344.39 g/mol
LogP0.32
Rot. Bonds3

About (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 54137654) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID54137654
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCc1ccc(S(=O)(=O)C(O)[C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C15H20O7S/c1-8-4-6-9(7-5-8)23(18,19)13(17)11-10(16)12-14(20-11)22-15(2,3)21-12/h4-7,10-14,16-17H,1-3H3/t10-,11-,12+,13?,14?/m0/s1
InChIKeyNYVRROXSOKFOLP-OMXXWXSESA-N
XLogP0.32
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 54137654) is (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is Cc1ccc(S(=O)(=O)C(O)[C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2O)cc1.
What is the InChIKey of (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is NYVRROXSOKFOLP-OMXXWXSESA-N. The full InChI is InChI=1S/C15H20O7S/c1-8-4-6-9(7-5-8)23(18,19)13(17)11-10(16)12-14(20-11)22-15(2,3)21-12/h4-7,10-14,16-17H,1-3H3/t10-,11-,12+,13?,14?/m0/s1.
What are the key properties of (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 344.39 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 54137654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).