[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

C34H42O6S — CID 139797121

IUPAC[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
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4CC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1
InChIInChI=1S/C34H42O6S/c1-15-5-9-18(10-6-15)41(36,37)40-32-24-14-23(31(32)38-33(35)39-34(2,3)4)29-21-13-22(30(24)29)28-20-12-19(27(21)28)25-16-7-8-17(11-16)26(20)25/h5-10,16-17,19-32H,11-14H2,1-4H3
InChIKeyKJRRJUZVCXERNC-UHFFFAOYSA-N
MW578.77 g/mol
LogP6.24
Rot. Bonds4

About [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

[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 (PubChem CID 139797121) has the molecular formula C34H42O6S and a molecular weight of 578.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139797121
Molecular FormulaC34H42O6S
Molecular Weight578.77 g/mol
Exact Mass578.27
IUPAC Name[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
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4CC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1
InChIInChI=1S/C34H42O6S/c1-15-5-9-18(10-6-15)41(36,37)40-32-24-14-23(31(32)38-33(35)39-34(2,3)4)29-21-13-22(30(24)29)28-20-12-19(27(21)28)25-16-7-8-17(11-16)26(20)25/h5-10,16-17,19-32H,11-14H2,1-4H3
InChIKeyKJRRJUZVCXERNC-UHFFFAOYSA-N
XLogP6.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 56.24
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4CC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1.
What is the InChIKey of [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?
The InChIKey is KJRRJUZVCXERNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O6S/c1-15-5-9-18(10-6-15)41(36,37)40-32-24-14-23(31(32)38-33(35)39-34(2,3)4)29-21-13-22(30(24)29)28-20-12-19(27(21)28)25-16-7-8-17(11-16)26(20)25/h5-10,16-17,19-32H,11-14H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 578.77 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139797121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).