19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate

C22H28O4S — CID 139828976

IUPAC19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate
SMILESCS(=O)(=O)OC1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C22H28O4S/c1-27(23,24)26-14-6-10-5-11(14)18-17(10)21-19-12-7-13(20(19)22(18)25-21)16-9-3-2-8(4-9)15(12)16/h2-3,8-22H,4-7H2,1H3
InChIKeyIGIKQZMSGJMVSS-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.70
Rot. Bonds2

About 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate

19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate (PubChem CID 139828976) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate.

Molecular Properties

Compound Name19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate
PubChem CID139828976
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate
SMILESCS(=O)(=O)OC1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C22H28O4S/c1-27(23,24)26-14-6-10-5-11(14)18-17(10)21-19-12-7-13(20(19)22(18)25-21)16-9-3-2-8(4-9)15(12)16/h2-3,8-22H,4-7H2,1H3
InChIKeyIGIKQZMSGJMVSS-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

15-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene
CID 139828951
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
CID 139828956
(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
CID 139797052
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
[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
15-ethoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene
CID 139711718
(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
CID 139797191
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
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-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
9-cyclopentyloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172688740

Frequently Asked Questions

What is the IUPAC name of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate?
The IUPAC name of 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) is 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate.
What is the SMILES notation for 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate?
The canonical SMILES for 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate is CS(=O)(=O)OC1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate?
The InChIKey is IGIKQZMSGJMVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-27(23,24)26-14-6-10-5-11(14)18-17(10)21-19-12-7-13(20(19)22(18)25-21)16-9-3-2-8(4-9)15(12)16/h2-3,8-22H,4-7H2,1H3.
What are the key properties of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate?
19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate has a molecular weight of 388.53 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate is sourced from PubChem (CID 139828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).