[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate

C16H26O5S — CID 124783280

IUPAC[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](O[C@@H]4CCCCO4)[C@@H]1[C@@H]32
InChIInChI=1S/C16H26O5S/c1-22(17,18)21-13-9-11-6-5-10-8-12(16(13)15(10)11)20-14-4-2-3-7-19-14/h10-16H,2-9H2,1H3/t10-,11+,12+,13-,14-,15+,16+/m1/s1
InChIKeyNKITVIAMISOQED-NMPAGYRCSA-N
MW330.45 g/mol
LogP2.31
Rot. Bonds4

About [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate

[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate (PubChem CID 124783280) has the molecular formula C16H26O5S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
PubChem CID124783280
Molecular FormulaC16H26O5S
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Name[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](O[C@@H]4CCCCO4)[C@@H]1[C@@H]32
InChIInChI=1S/C16H26O5S/c1-22(17,18)21-13-9-11-6-5-10-8-12(16(13)15(10)11)20-14-4-2-3-7-19-14/h10-16H,2-9H2,1H3/t10-,11+,12+,13-,14-,15+,16+/m1/s1
InChIKeyNKITVIAMISOQED-NMPAGYRCSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate with MolForge

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Related Compounds

[(1R,2R,4S,7S,9R,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 94037251
[(2R,3S)-5-methoxy-2-(oxan-2-yloxymethyl)oxolan-3-yl] methanesulfonate
CID 54078925
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
CID 54338804
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198
2-[[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997
N,N-dimethyl-1-[2-(oxan-2-yloxy)cyclopropyl]methanamine
CID 22325111
[2-(1,3-dioxolan-2-yl)cyclopentyl] methanesulfonate
CID 123740524
2-(7-bicyclo[2.2.1]hepta-2,5-dienyloxy)oxane
CID 131843933
2-(oxan-2-yloxy)cyclopentan-1-ol
CID 86732994
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate?
The IUPAC name of [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate (CID 124783280) is [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate.
What is the SMILES notation for [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate?
The canonical SMILES for [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate is CS(=O)(=O)O[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](O[C@@H]4CCCCO4)[C@@H]1[C@@H]32.
What is the InChIKey of [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate?
The InChIKey is NKITVIAMISOQED-NMPAGYRCSA-N. The full InChI is InChI=1S/C16H26O5S/c1-22(17,18)21-13-9-11-6-5-10-8-12(16(13)15(10)11)20-14-4-2-3-7-19-14/h10-16H,2-9H2,1H3/t10-,11+,12+,13-,14-,15+,16+/m1/s1.
What are the key properties of [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate?
[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate has a molecular weight of 330.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate is sourced from PubChem (CID 124783280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).