[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate

C12H26O6S2 — CID 134886096

IUPAC[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
SMILESCC(C)[C@@H](CC[C@@H](OS(C)(=O)=O)C(C)C)OS(C)(=O)=O
InChIInChI=1S/C12H26O6S2/c1-9(2)11(17-19(5,13)14)7-8-12(10(3)4)18-20(6,15)16/h9-12H,7-8H2,1-6H3/t11-,12-/m1/s1
InChIKeyKRSSDOHWXOMTQM-VXGBXAGGSA-N
MW330.47 g/mol
LogP1.77
Rot. Bonds9

About [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate

[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate (PubChem CID 134886096) has the molecular formula C12H26O6S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
PubChem CID134886096
Molecular FormulaC12H26O6S2
Molecular Weight330.47 g/mol
Exact Mass330.12
IUPAC Name[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
SMILESCC(C)[C@@H](CC[C@@H](OS(C)(=O)=O)C(C)C)OS(C)(=O)=O
InChIInChI=1S/C12H26O6S2/c1-9(2)11(17-19(5,13)14)7-8-12(10(3)4)18-20(6,15)16/h9-12H,7-8H2,1-6H3/t11-,12-/m1/s1
InChIKeyKRSSDOHWXOMTQM-VXGBXAGGSA-N
XLogP1.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylheptan-3-yl methanesulfonate
CID 90755743
pentan-2-yl methanesulfonate
CID 12859934
[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
CID 135043734
5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
CID 12977976
5-oxopentan-2-yl methanesulfonate
CID 130367784
3-methylpentan-2-yl methanesulfonate
CID 89448678
1-fluoroethyl methanesulfonate
CID 21114842
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-ethylpentan-2-yl methanesulfonate
CID 91373609
bis(2-methylpentan-3-yl) ethane-1,2-disulfonate
CID 89483317
4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate
CID 89439688
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate?
The IUPAC name of [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate (CID 134886096) is [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate is CC(C)[C@@H](CC[C@@H](OS(C)(=O)=O)C(C)C)OS(C)(=O)=O.
What is the InChIKey of [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate?
The InChIKey is KRSSDOHWXOMTQM-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H26O6S2/c1-9(2)11(17-19(5,13)14)7-8-12(10(3)4)18-20(6,15)16/h9-12H,7-8H2,1-6H3/t11-,12-/m1/s1.
What are the key properties of [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate?
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate has a molecular weight of 330.47 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate is sourced from PubChem (CID 134886096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).