[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate

C17H30O5S — CID 54338804

IUPAC[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
SMILESCC1(C)C2CC1[C@@H](CCOC1CCCCO1)[C@@H](OS(C)(=O)=O)C2
InChIInChI=1S/C17H30O5S/c1-17(2)12-10-14(17)13(15(11-12)22-23(3,18)19)7-9-21-16-6-4-5-8-20-16/h12-16H,4-11H2,1-3H3/t12?,13-,14?,15+,16?/m1/s1
InChIKeyTXLLNHUUTWFMIQ-ZCCLKROQSA-N
MW346.49 g/mol
LogP2.95
Rot. Bonds6

About [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate

[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate (PubChem CID 54338804) has the molecular formula C17H30O5S and a molecular weight of 346.49 g/mol. Its IUPAC name is [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
PubChem CID54338804
Molecular FormulaC17H30O5S
Molecular Weight346.49 g/mol
Exact Mass346.18
IUPAC Name[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
SMILESCC1(C)C2CC1[C@@H](CCOC1CCCCO1)[C@@H](OS(C)(=O)=O)C2
InChIInChI=1S/C17H30O5S/c1-17(2)12-10-14(17)13(15(11-12)22-23(3,18)19)7-9-21-16-6-4-5-8-20-16/h12-16H,4-11H2,1-3H3/t12?,13-,14?,15+,16?/m1/s1
InChIKeyTXLLNHUUTWFMIQ-ZCCLKROQSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate with MolForge

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Related Compounds

N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide
CID 22876525
(2R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-ol
CID 70512661
(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
CID 14352708
[(2R,3S)-5-methoxy-2-(oxan-2-yloxymethyl)oxolan-3-yl] methanesulfonate
CID 54078925
[(1R,2R,4S,7S,9R,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 94037251
[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 124783280
1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane
CID 67217297
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
CID 121002580
2-[(2-methyloxiran-2-yl)methoxy]oxane
CID 71425923
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
The IUPAC name of [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate (CID 54338804) is [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate.
What is the SMILES notation for [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
The canonical SMILES for [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate is CC1(C)C2CC1[C@@H](CCOC1CCCCO1)[C@@H](OS(C)(=O)=O)C2.
What is the InChIKey of [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
The InChIKey is TXLLNHUUTWFMIQ-ZCCLKROQSA-N. The full InChI is InChI=1S/C17H30O5S/c1-17(2)12-10-14(17)13(15(11-12)22-23(3,18)19)7-9-21-16-6-4-5-8-20-16/h12-16H,4-11H2,1-3H3/t12?,13-,14?,15+,16?/m1/s1.
What are the key properties of [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate has a molecular weight of 346.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate is sourced from PubChem (CID 54338804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).