[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate

C17H20O4S — CID 25078509

IUPAC[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H]3C[C@H]4[C@@H]2O[C@H]2CC[C@@H]3[C@@H]42)cc1
InChIInChI=1S/C17H20O4S/c1-9-2-4-10(5-3-9)22(18,19)21-17-12-8-13-15-11(12)6-7-14(15)20-16(13)17/h2-5,11-17H,6-8H2,1H3/t11-,12-,13+,14-,15-,16-,17-/m0/s1
InChIKeyVTFXRDHSSPGBKM-ZUKRZWFUSA-N
MW320.41 g/mol
LogP2.51
Rot. Bonds3

About [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate

[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 25078509) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
PubChem CID25078509
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H]3C[C@H]4[C@@H]2O[C@H]2CC[C@@H]3[C@@H]42)cc1
InChIInChI=1S/C17H20O4S/c1-9-2-4-10(5-3-9)22(18,19)21-17-12-8-13-15-11(12)6-7-14(15)20-16(13)17/h2-5,11-17H,6-8H2,1H3/t11-,12-,13+,14-,15-,16-,17-/m0/s1
InChIKeyVTFXRDHSSPGBKM-ZUKRZWFUSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl 4-methylbenzenesulfonate
CID 428923
Bicyclo[2.2.1]heptane-2-methanol, 6,6-ethylenedioxy-, p-toluenesulfonate
CID 607934
[(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
[10-[(2-Methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl] 4-methylbenzenesulfonate
CID 139828958
[(3aS,6S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate
CID 172185272
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate
CID 175488312
[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate
CID 10640909
[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11724822

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (CID 25078509) is [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3C[C@H]4[C@@H]2O[C@H]2CC[C@@H]3[C@@H]42)cc1.
What is the InChIKey of [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is VTFXRDHSSPGBKM-ZUKRZWFUSA-N. The full InChI is InChI=1S/C17H20O4S/c1-9-2-4-10(5-3-9)22(18,19)21-17-12-8-13-15-11(12)6-7-14(15)20-16(13)17/h2-5,11-17H,6-8H2,1H3/t11-,12-,13+,14-,15-,16-,17-/m0/s1.
What are the key properties of [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25078509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).