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

C16H27BrO7S — CID 100922276

IUPAC(1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-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)CCCCBr)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H27BrO7S/c1-15(2)21-11-10(9-25(18,19)8-6-5-7-17)20-14-13(12(11)22-15)23-16(3,4)24-14/h10-14H,5-9H2,1-4H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyRDDKBOHRQQNTFH-MBJXGIAVSA-N
MW443.36 g/mol
LogP1.97
Rot. Bonds6

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

(1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100922276) has the molecular formula C16H27BrO7S and a molecular weight of 443.36 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-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-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100922276
Molecular FormulaC16H27BrO7S
Molecular Weight443.36 g/mol
Exact Mass442.07
IUPAC Name(1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-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)CCCCBr)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H27BrO7S/c1-15(2)21-11-10(9-25(18,19)8-6-5-7-17)20-14-13(12(11)22-15)23-16(3,4)24-14/h10-14H,5-9H2,1-4H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyRDDKBOHRQQNTFH-MBJXGIAVSA-N
XLogP1.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-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-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100922276) is (1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-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-(4-bromobutylsulfonylmethyl)-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-(4-bromobutylsulfonylmethyl)-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)CCCCBr)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is RDDKBOHRQQNTFH-MBJXGIAVSA-N. The full InChI is InChI=1S/C16H27BrO7S/c1-15(2)21-11-10(9-25(18,19)8-6-5-7-17)20-14-13(12(11)22-15)23-16(3,4)24-14/h10-14H,5-9H2,1-4H3/t10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 443.36 g/mol, XLogP of 1.97, 6 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-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100922276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).