(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate

C19H26O3S — CID 139797052

IUPAC(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
SMILESCC1C2CC(C1OS(C)(=O)=O)C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H26O3S/c1-8-11-6-14(19(8)22-23(2,20)21)18-13-7-12(17(11)18)15-9-3-4-10(5-9)16(13)15/h3-4,8-19H,5-7H2,1-2H3
InChIKeyCTWLHNWBMJRTDN-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.94
Rot. Bonds2

About (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate

(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate (PubChem CID 139797052) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate.

Molecular Properties

Compound Name(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
PubChem CID139797052
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
SMILESCC1C2CC(C1OS(C)(=O)=O)C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H26O3S/c1-8-11-6-14(19(8)22-23(2,20)21)18-13-7-12(17(11)18)15-9-3-4-10(5-9)16(13)15/h3-4,8-19H,5-7H2,1-2H3
InChIKeyCTWLHNWBMJRTDN-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.94
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-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
CID 139797191
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
CID 139828956
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
[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
[(1S,2R,4R,5R,6R,7S,8R,10R)-10-methylsulfonyloxy-5-tetracyclo[5.2.1.02,6.04,8]decanyl] methanesulfonate
CID 125028693
(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
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
hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
CID 139797029
heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
CID 154522326
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
15-ethoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene
CID 139711718

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate?
The IUPAC name of (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate (CID 139797052) is (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate.
What is the SMILES notation for (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate?
The canonical SMILES for (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate is CC1C2CC(C1OS(C)(=O)=O)C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate?
The InChIKey is CTWLHNWBMJRTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-8-11-6-14(19(8)22-23(2,20)21)18-13-7-12(17(11)18)15-9-3-4-10(5-9)16(13)15/h3-4,8-19H,5-7H2,1-2H3.
What are the key properties of (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate?
(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate has a molecular weight of 334.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate is sourced from PubChem (CID 139797052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).