(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate

C14H20O3S — CID 139797191

IUPAC(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
SMILESCC1C2CC(C1OS(C)(=O)=O)C1C3C=CC(C3)C21
InChIInChI=1S/C14H20O3S/c1-7-10-6-11(14(7)17-18(2,15)16)13-9-4-3-8(5-9)12(10)13/h3-4,7-14H,5-6H2,1-2H3
InChIKeyJOUOKWQZQRCGBW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.06
Rot. Bonds2

About (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate

(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate (PubChem CID 139797191) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate.

Molecular Properties

Compound Name(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
PubChem CID139797191
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
SMILESCC1C2CC(C1OS(C)(=O)=O)C1C3C=CC(C3)C21
InChIInChI=1S/C14H20O3S/c1-7-10-6-11(14(7)17-18(2,15)16)13-9-4-3-8(5-9)12(10)13/h3-4,7-14H,5-6H2,1-2H3
InChIKeyJOUOKWQZQRCGBW-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
CID 139797052
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
CID 139828956
[(1S,2R,4R,5R,6R,7S,8R,10R)-10-methylsulfonyloxy-5-tetracyclo[5.2.1.02,6.04,8]decanyl] methanesulfonate
CID 125028693
[16-[(2-methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] methanesulfonate
CID 139829032
19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate
CID 139828976
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene
CID 14458344
2-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl acetate
CID 59748123
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139797204
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
9,10-bis(methoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 59748363

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate?
The IUPAC name of (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate (CID 139797191) is (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate.
What is the SMILES notation for (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate?
The canonical SMILES for (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate is CC1C2CC(C1OS(C)(=O)=O)C1C3C=CC(C3)C21.
What is the InChIKey of (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate?
The InChIKey is JOUOKWQZQRCGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-7-10-6-11(14(7)17-18(2,15)16)13-9-4-3-8(5-9)12(10)13/h3-4,7-14H,5-6H2,1-2H3.
What are the key properties of (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate?
(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate has a molecular weight of 268.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate is sourced from PubChem (CID 139797191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).