[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate

C19H26O8S — CID 131709255

IUPAC[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C19H26O8S/c1-11-6-8-12(9-7-11)28(20,21)22-10-13-14-15(25-18(2,3)24-14)16-17(23-13)27-19(4,5)26-16/h6-9,13-17H,10H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyCTGSZKNLORWSMQ-BIVLZKPYSA-N
MW414.48 g/mol
LogP2.10
Rot. Bonds4

About [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate

[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate (PubChem CID 131709255) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
PubChem CID131709255
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C19H26O8S/c1-11-6-8-12(9-7-11)28(20,21)22-10-13-14-15(25-18(2,3)24-14)16-17(23-13)27-19(4,5)26-16/h6-9,13-17H,10H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyCTGSZKNLORWSMQ-BIVLZKPYSA-N
XLogP2.10
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate (CID 131709255) is [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CTGSZKNLORWSMQ-BIVLZKPYSA-N. The full InChI is InChI=1S/C19H26O8S/c1-11-6-8-12(9-7-11)28(20,21)22-10-13-14-15(25-18(2,3)24-14)16-17(23-13)27-19(4,5)26-16/h6-9,13-17H,10H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate?
[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 414.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 131709255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).