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

C29H36O6S — CID 139797170

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4CC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C29H36O6S/c1-14-5-9-17(10-6-14)36(31,32)35-27-21-13-20(26(27)33-28(30)34-29(2,3)4)24-18-12-19(25(21)24)23-16-8-7-15(11-16)22(18)23/h5-10,15-16,18-27H,11-13H2,1-4H3
InChIKeyOGCJEVUPPNEHBR-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.36
Rot. Bonds4

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

[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate (PubChem CID 139797170) has the molecular formula C29H36O6S and a molecular weight of 512.67 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
PubChem CID139797170
Molecular FormulaC29H36O6S
Molecular Weight512.67 g/mol
Exact Mass512.22
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4CC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C29H36O6S/c1-14-5-9-17(10-6-14)36(31,32)35-27-21-13-20(26(27)33-28(30)34-29(2,3)4)24-18-12-19(25(21)24)23-16-8-7-15(11-16)22(18)23/h5-10,15-16,18-27H,11-13H2,1-4H3
InChIKeyOGCJEVUPPNEHBR-UHFFFAOYSA-N
XLogP5.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [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) is [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4CC(C5C6C=CC(C6)C45)C32)cc1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
The InChIKey is OGCJEVUPPNEHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6S/c1-14-5-9-17(10-6-14)36(31,32)35-27-21-13-20(26(27)33-28(30)34-29(2,3)4)24-18-12-19(25(21)24)23-16-8-7-15(11-16)22(18)23/h5-10,15-16,18-27H,11-13H2,1-4H3.
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate?
[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate has a molecular weight of 512.67 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139797170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).