[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate

C20H26O6S — CID 101012298

IUPAC[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCCCCC12OC(O)C3C4CC(C(O1)[C@H]4OS(=O)(=O)c1ccc(C)cc1)C32
InChIInChI=1S/C20H26O6S/c1-3-4-9-20-16-14-10-13(15(16)19(21)25-20)18(17(14)24-20)26-27(22,23)12-7-5-11(2)6-8-12/h5-8,13-19,21H,3-4,9-10H2,1-2H3/t13?,14?,15?,16?,17?,18-,19?,20?/m0/s1
InChIKeyBSLGNLQOAOHLKO-CXDQNNGZSA-N
MW394.49 g/mol
LogP2.58
Rot. Bonds6

About [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate

[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 101012298) has the molecular formula C20H26O6S and a molecular weight of 394.49 g/mol. Its IUPAC name is [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
PubChem CID101012298
Molecular FormulaC20H26O6S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCCCCC12OC(O)C3C4CC(C(O1)[C@H]4OS(=O)(=O)c1ccc(C)cc1)C32
InChIInChI=1S/C20H26O6S/c1-3-4-9-20-16-14-10-13(15(16)19(21)25-20)18(17(14)24-20)26-27(22,23)12-7-5-11(2)6-8-12/h5-8,13-19,21H,3-4,9-10H2,1-2H3/t13?,14?,15?,16?,17?,18-,19?,20?/m0/s1
InChIKeyBSLGNLQOAOHLKO-CXDQNNGZSA-N
XLogP2.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]heptane-2-methanol, 6,6-ethylenedioxy-, p-toluenesulfonate
CID 607934
[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
CID 177461269
[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate
CID 90350375
[(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
[(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
[(7R,8R)-2-methyl-8-[[(1R,2R,4S,6R,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]octadecan-7-yl] 4-methylbenzenesulfonate
CID 21629151
[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
CID 23270924
[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 25078509

Frequently Asked Questions

What is the IUPAC name of [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (CID 101012298) is [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is CCCCC12OC(O)C3C4CC(C(O1)[C@H]4OS(=O)(=O)c1ccc(C)cc1)C32.
What is the InChIKey of [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is BSLGNLQOAOHLKO-CXDQNNGZSA-N. The full InChI is InChI=1S/C20H26O6S/c1-3-4-9-20-16-14-10-13(15(16)19(21)25-20)18(17(14)24-20)26-27(22,23)12-7-5-11(2)6-8-12/h5-8,13-19,21H,3-4,9-10H2,1-2H3/t13?,14?,15?,16?,17?,18-,19?,20?/m0/s1.
What are the key properties of [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 394.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101012298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).