[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C30H40O12S2 — CID 139083493

IUPAC[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3O2)cc1.Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3O2)cc1
InChIInChI=1S/2C15H20O6S/c2*1-10-4-6-12(7-5-10)22(16,17)18-9-11-8-13-14(19-11)21-15(2,3)20-13/h2*4-7,11,13-14H,8-9H2,1-3H3/t2*11-,13-,14-/m00/s1
InChIKeyQLOZGQLIRBSKNT-OTUDWQTJSA-N
MW656.77 g/mol
LogP3.93
Rot. Bonds8

About [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139083493) has the molecular formula C30H40O12S2 and a molecular weight of 656.77 g/mol. Its IUPAC name is [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID139083493
Molecular FormulaC30H40O12S2
Molecular Weight656.77 g/mol
Exact Mass656.20
IUPAC Name[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3O2)cc1.Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3O2)cc1
InChIInChI=1S/2C15H20O6S/c2*1-10-4-6-12(7-5-10)22(16,17)18-9-11-8-13-14(19-11)21-15(2,3)20-13/h2*4-7,11,13-14H,8-9H2,1-3H3/t2*11-,13-,14-/m00/s1
InChIKeyQLOZGQLIRBSKNT-OTUDWQTJSA-N
XLogP3.93
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 139083493) is [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3O2)cc1.Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3O2)cc1.
What is the InChIKey of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QLOZGQLIRBSKNT-OTUDWQTJSA-N. The full InChI is InChI=1S/2C15H20O6S/c2*1-10-4-6-12(7-5-10)22(16,17)18-9-11-8-13-14(19-11)21-15(2,3)20-13/h2*4-7,11,13-14H,8-9H2,1-3H3/t2*11-,13-,14-/m00/s1.
What are the key properties of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 656.77 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139083493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).