(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C18H31BrO7S — CID 100922277

IUPAC(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CS(=O)(=O)CCCCCCBr)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H31BrO7S/c1-17(2)23-13-12(11-27(20,21)10-8-6-5-7-9-19)22-16-15(14(13)24-17)25-18(3,4)26-16/h12-16H,5-11H2,1-4H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyIZBPYLASGVTRFL-LYYZXLFJSA-N
MW471.41 g/mol
LogP2.75
Rot. Bonds8

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

(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100922277) has the molecular formula C18H31BrO7S and a molecular weight of 471.41 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100922277
Molecular FormulaC18H31BrO7S
Molecular Weight471.41 g/mol
Exact Mass470.10
IUPAC Name(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CS(=O)(=O)CCCCCCBr)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H31BrO7S/c1-17(2)23-13-12(11-27(20,21)10-8-6-5-7-9-19)22-16-15(14(13)24-17)25-18(3,4)26-16/h12-16H,5-11H2,1-4H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyIZBPYLASGVTRFL-LYYZXLFJSA-N
XLogP2.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100922277) is (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CS(=O)(=O)CCCCCCBr)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is IZBPYLASGVTRFL-LYYZXLFJSA-N. The full InChI is InChI=1S/C18H31BrO7S/c1-17(2)23-13-12(11-27(20,21)10-8-6-5-7-9-19)22-16-15(14(13)24-17)25-18(3,4)26-16/h12-16H,5-11H2,1-4H3/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 471.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100922277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).