(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate

C18H24O7S2 — CID 139828956

IUPAC(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1C2CC(C1OS(C)(=O)=O)C1C3OC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C18H24O7S2/c1-26(19,20)24-15-9-6-10(16(15)25-27(2,21)22)14-13(9)17-11-7-3-4-8(5-7)12(11)18(14)23-17/h3-4,7-18H,5-6H2,1-2H3
InChIKeyJYILAAJVSIEMRW-UHFFFAOYSA-N
MW416.52 g/mol
LogP0.78
Rot. Bonds4

About (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate

(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate (PubChem CID 139828956) has the molecular formula C18H24O7S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate.

Molecular Properties

Compound Name(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
PubChem CID139828956
Molecular FormulaC18H24O7S2
Molecular Weight416.52 g/mol
Exact Mass416.10
IUPAC Name(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1C2CC(C1OS(C)(=O)=O)C1C3OC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C18H24O7S2/c1-26(19,20)24-15-9-6-10(16(15)25-27(2,21)22)14-13(9)17-11-7-3-4-8(5-7)12(11)18(14)23-17/h3-4,7-18H,5-6H2,1-2H3
InChIKeyJYILAAJVSIEMRW-UHFFFAOYSA-N
XLogP0.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
CID 139797052
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
(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
CID 139797191
[(1S,2R,4R,5R,6R,7S,8R,10R)-10-methylsulfonyloxy-5-tetracyclo[5.2.1.02,6.04,8]decanyl] methanesulfonate
CID 125028693
16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile
CID 139828937
15-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene
CID 139828951
tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139828848
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
15-O-tert-butyl 16-O-methyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15,16-dicarboxylate
CID 139828982
(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

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate?
The IUPAC name of (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate (CID 139828956) is (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate.
What is the SMILES notation for (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate?
The canonical SMILES for (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate is CS(=O)(=O)OC1C2CC(C1OS(C)(=O)=O)C1C3OC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate?
The InChIKey is JYILAAJVSIEMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7S2/c1-26(19,20)24-15-9-6-10(16(15)25-27(2,21)22)14-13(9)17-11-7-3-4-8(5-7)12(11)18(14)23-17/h3-4,7-18H,5-6H2,1-2H3.
What are the key properties of (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate?
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate has a molecular weight of 416.52 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate is sourced from PubChem (CID 139828956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).