[10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate

C23H28O7S — CID 139828958

IUPAC[10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C(OC(=O)OC(C)(C)C)C3OC2C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C23H28O7S/c1-12-5-9-15(10-6-12)31(25,26)30-21-19-17-14-8-7-13(11-14)16(17)18(27-19)20(21)28-22(24)29-23(2,3)4/h5-10,13-14,16-21H,11H2,1-4H3
InChIKeyHXJNRVDDGDINAX-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.61
Rot. Bonds4

About [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate

[10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate (PubChem CID 139828958) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate
PubChem CID139828958
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name[10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C(OC(=O)OC(C)(C)C)C3OC2C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C23H28O7S/c1-12-5-9-15(10-6-12)31(25,26)30-21-19-17-14-8-7-13(11-14)16(17)18(27-19)20(21)28-22(24)29-23(2,3)4/h5-10,13-14,16-21H,11H2,1-4H3
InChIKeyHXJNRVDDGDINAX-UHFFFAOYSA-N
XLogP3.61
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.61
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 [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(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-[(2-Methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
CID 139797209
[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
Tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 139828953
[1-Dec-4-enyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-4-yl] 4-methylbenzenesulfonate
CID 151134290
[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate
CID 10506530
[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
CID 10883418
[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 25078509
[(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012295
[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012296

Frequently Asked Questions

What is the IUPAC name of [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate (CID 139828958) is [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C(OC(=O)OC(C)(C)C)C3OC2C2C4C=CC(C4)C32)cc1.
What is the InChIKey of [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate?
The InChIKey is HXJNRVDDGDINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7S/c1-12-5-9-15(10-6-12)31(25,26)30-21-19-17-14-8-7-13(11-14)16(17)18(27-19)20(21)28-22(24)29-23(2,3)4/h5-10,13-14,16-21H,11H2,1-4H3.
What are the key properties of [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate?
[10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate has a molecular weight of 448.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139828958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).