[(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate

C22H30O7S — CID 73349919

IUPAC[(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CO[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1
InChIInChI=1S/C22H30O7S/c1-14-4-7-17(8-5-14)30(23,24)26-13-16-12-25-20-22-18(15(2)6-9-19(16)22)10-11-21(3,27-20)28-29-22/h4-5,7-8,15-16,18-20H,6,9-13H2,1-3H3/t15-,16-,18+,19+,20-,21+,22-/m1/s1
InChIKeyRKYGPXNVLREMMN-MUIODHNRSA-N
MW438.54 g/mol
LogP3.56
Rot. Bonds4

About [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate

[(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate (PubChem CID 73349919) has the molecular formula C22H30O7S and a molecular weight of 438.54 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate
PubChem CID73349919
Molecular FormulaC22H30O7S
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Name[(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CO[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1
InChIInChI=1S/C22H30O7S/c1-14-4-7-17(8-5-14)30(23,24)26-13-16-12-25-20-22-18(15(2)6-9-19(16)22)10-11-21(3,27-20)28-29-22/h4-5,7-8,15-16,18-20H,6,9-13H2,1-3H3/t15-,16-,18+,19+,20-,21+,22-/m1/s1
InChIKeyRKYGPXNVLREMMN-MUIODHNRSA-N
XLogP3.56
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate (CID 73349919) is [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1.
What is the InChIKey of [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RKYGPXNVLREMMN-MUIODHNRSA-N. The full InChI is InChI=1S/C22H30O7S/c1-14-4-7-17(8-5-14)30(23,24)26-13-16-12-25-20-22-18(15(2)6-9-19(16)22)10-11-21(3,27-20)28-29-22/h4-5,7-8,15-16,18-20H,6,9-13H2,1-3H3/t15-,16-,18+,19+,20-,21+,22-/m1/s1.
What are the key properties of [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate?
[(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 438.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 73349919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).