[(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

C22H32N2O8S — CID 124717878

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C22H32N2O8S/c1-20(2)29-17-14-27-22(19(18(17)30-20)31-21(3,4)32-22)15-28-33(25,26)24-12-10-23(11-13-24)16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3/t17-,18-,19+,22-/m1/s1
InChIKeyZEXXUWJZHBBSKF-NXWNEQKCSA-N
MW484.57 g/mol
LogP1.47
Rot. Bonds5

About [(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

[(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 (PubChem CID 124717878) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124717878
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C22H32N2O8S/c1-20(2)29-17-14-27-22(19(18(17)30-20)31-21(3,4)32-22)15-28-33(25,26)24-12-10-23(11-13-24)16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3/t17-,18-,19+,22-/m1/s1
InChIKeyZEXXUWJZHBBSKF-NXWNEQKCSA-N
XLogP1.47
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(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?
The InChIKey is ZEXXUWJZHBBSKF-NXWNEQKCSA-N. The full InChI is InChI=1S/C22H32N2O8S/c1-20(2)29-17-14-27-22(19(18(17)30-20)31-21(3,4)32-22)15-28-33(25,26)24-12-10-23(11-13-24)16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3/t17-,18-,19+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 484.57 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124717878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).