[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate

C28H34O7S — CID 139828831

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4OC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C28H34O7S/c1-13-5-9-16(10-6-13)36(30,31)35-24-18-12-17(23(24)33-27(29)34-28(2,3)4)21-22(18)26-20-15-8-7-14(11-15)19(20)25(21)32-26/h5-10,14-15,17-26H,11-12H2,1-4H3
InChIKeyBZCCAWPNDMEKEQ-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.49
Rot. Bonds4

About [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate

[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate (PubChem CID 139828831) has the molecular formula C28H34O7S and a molecular weight of 514.64 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate
PubChem CID139828831
Molecular FormulaC28H34O7S
Molecular Weight514.64 g/mol
Exact Mass514.20
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4OC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C28H34O7S/c1-13-5-9-16(10-6-13)36(30,31)35-24-18-12-17(23(24)33-27(29)34-28(2,3)4)21-22(18)26-20-15-8-7-14(11-15)19(20)25(21)32-26/h5-10,14-15,17-26H,11-12H2,1-4H3
InChIKeyBZCCAWPNDMEKEQ-UHFFFAOYSA-N
XLogP4.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.49
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'}

Analyze [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate
CID 23256135
[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012298
[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 122417920
[5-(Oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
CID 139797003
[5-(Oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
CID 139797074
[7-(Oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate
CID 139797113
[7-[(2-Methylpropan-2-yl)oxycarbonyloxy]-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate
CID 139797121
[5-[(2-Methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
CID 139797170
[5-[(2-Methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
CID 139797209
[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] 4-methylbenzenesulfonate
CID 139828826
[10-[(2-Methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate
CID 139828958
Tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139828980

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate (CID 139828831) is [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4OC(C5C6C=CC(C6)C45)C32)cc1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate?
The InChIKey is BZCCAWPNDMEKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O7S/c1-13-5-9-16(10-6-13)36(30,31)35-24-18-12-17(23(24)33-27(29)34-28(2,3)4)21-22(18)26-20-15-8-7-14(11-15)19(20)25(21)32-26/h5-10,14-15,17-26H,11-12H2,1-4H3.
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate?
[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate has a molecular weight of 514.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139828831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).