[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate

C38H52O16S2 — CID 139080198

IUPAC[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1.Cc1ccc(S(=O)(=O)OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1
InChIInChI=1S/2C19H26O8S/c2*1-12-6-8-13(9-7-12)28(20,21)23-11-19-16(26-18(4,5)27-19)15-14(10-22-19)24-17(2,3)25-15/h2*6-9,14-16H,10-11H2,1-5H3/t2*14-,15-,16+,19+/m11/s1
InChIKeyIPGQEJRZMABASP-HUUKUGSCSA-N
MW828.95 g/mol
LogP4.20
Rot. Bonds8

About [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139080198) has the molecular formula C38H52O16S2 and a molecular weight of 828.95 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID139080198
Molecular FormulaC38H52O16S2
Molecular Weight828.95 g/mol
Exact Mass828.27
IUPAC Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1.Cc1ccc(S(=O)(=O)OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1
InChIInChI=1S/2C19H26O8S/c2*1-12-6-8-13(9-7-12)28(20,21)23-11-19-16(26-18(4,5)27-19)15-14(10-22-19)24-17(2,3)25-15/h2*6-9,14-16H,10-11H2,1-5H3/t2*14-,15-,16+,19+/m11/s1
InChIKeyIPGQEJRZMABASP-HUUKUGSCSA-N
XLogP4.20
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate
CID 146807808
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate
CID 10414885
[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-phenylpiperazine-1-sulfonate
CID 124717878
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide
CID 159307366
2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 91302922
2-[[(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 89165543

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate (CID 139080198) is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1.Cc1ccc(S(=O)(=O)OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1.
What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IPGQEJRZMABASP-HUUKUGSCSA-N. The full InChI is InChI=1S/2C19H26O8S/c2*1-12-6-8-13(9-7-12)28(20,21)23-11-19-16(26-18(4,5)27-19)15-14(10-22-19)24-17(2,3)25-15/h2*6-9,14-16H,10-11H2,1-5H3/t2*14-,15-,16+,19+/m11/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate?
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 828.95 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139080198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).