[(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C30H34O12S3 — CID 102034338

IUPAC[(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)OC3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H34O12S3/c1-20-6-12-23(13-7-20)43(31,32)37-18-30(19-38-44(33,34)24-14-8-21(2)9-15-24)27(26-28(41-30)40-29(4,5)39-26)42-45(35,36)25-16-10-22(3)11-17-25/h6-17,26-28H,18-19H2,1-5H3/t26-,27-,28?/m1/s1
InChIKeySJPKBGFGLQZNTB-GORYFVAVSA-N
MW682.79 g/mol
LogP3.74
Rot. Bonds11

About [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 102034338) has the molecular formula C30H34O12S3 and a molecular weight of 682.79 g/mol. Its IUPAC name is [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID102034338
Molecular FormulaC30H34O12S3
Molecular Weight682.79 g/mol
Exact Mass682.12
IUPAC Name[(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)OC3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H34O12S3/c1-20-6-12-23(13-7-20)43(31,32)37-18-30(19-38-44(33,34)24-14-8-21(2)9-15-24)27(26-28(41-30)40-29(4,5)39-26)42-45(35,36)25-16-10-22(3)11-17-25/h6-17,26-28H,18-19H2,1-5H3/t26-,27-,28?/m1/s1
InChIKeySJPKBGFGLQZNTB-GORYFVAVSA-N
XLogP3.74
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[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 [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 102034338) is [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)OC3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SJPKBGFGLQZNTB-GORYFVAVSA-N. The full InChI is InChI=1S/C30H34O12S3/c1-20-6-12-23(13-7-20)43(31,32)37-18-30(19-38-44(33,34)24-14-8-21(2)9-15-24)27(26-28(41-30)40-29(4,5)39-26)42-45(35,36)25-16-10-22(3)11-17-25/h6-17,26-28H,18-19H2,1-5H3/t26-,27-,28?/m1/s1.
What are the key properties of [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 682.79 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,6aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102034338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).