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

C22H26O7S — CID 11618925

IUPAC[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C22H26O7S/c1-15-9-11-17(12-10-15)30(23,24)26-14-18-19(25-13-16-7-5-4-6-8-16)20-21(27-18)29-22(2,3)28-20/h4-12,18-21H,13-14H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyUSEPKWIFYVGUCA-PLACYPQZSA-N
MW434.51 g/mol
LogP3.16
Rot. Bonds7

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

[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11618925) has the molecular formula C22H26O7S and a molecular weight of 434.51 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID11618925
Molecular FormulaC22H26O7S
Molecular Weight434.51 g/mol
Exact Mass434.14
IUPAC Name[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C22H26O7S/c1-15-9-11-17(12-10-15)30(23,24)26-14-18-19(25-13-16-7-5-4-6-8-16)20-21(27-18)29-22(2,3)28-20/h4-12,18-21H,13-14H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyUSEPKWIFYVGUCA-PLACYPQZSA-N
XLogP3.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 11013769
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CID 360949
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
3-O-Benzyl 4-C-(methanesulfonyloxymethyl)-5-O-methanesulfonyl-1,2-O-isopropylidene-A-D-ribofuranose
CID 9869148
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
3,5-Di-O-benzyl-1,2-isopropylidene-4C-methylribofuranose
CID 197579
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
alpha-D-Glucofuranose, 1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-, 6-acetate 5-methanesulfonate
CID 11475919
[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 23235486

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 11618925) is [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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-dimethyl-6-phenylmethoxy-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-dimethyl-6-phenylmethoxy-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)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is USEPKWIFYVGUCA-PLACYPQZSA-N. The full InChI is InChI=1S/C22H26O7S/c1-15-9-11-17(12-10-15)30(23,24)26-14-18-19(25-13-16-7-5-4-6-8-16)20-21(27-18)29-22(2,3)28-20/h4-12,18-21H,13-14H2,1-3H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 434.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11618925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).