[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate

C35H42O7S — CID 139797113

IUPAC[7-(oxan-2-yloxycarbonyloxy)-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)OC2CCCCO2)C2C4CC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1
InChIInChI=1S/C35H42O7S/c1-16-5-9-19(10-6-16)43(37,38)42-34-25-15-24(33(34)41-35(36)40-26-4-2-3-11-39-26)31-22-14-23(32(25)31)30-21-13-20(29(22)30)27-17-7-8-18(12-17)28(21)27/h5-10,17-18,20-34H,2-4,11-15H2,1H3
InChIKeyGMYVRLOGTTYREJ-UHFFFAOYSA-N
MW606.78 g/mol
LogP5.97
Rot. Bonds5

About [7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate

[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate (PubChem CID 139797113) has the molecular formula C35H42O7S and a molecular weight of 606.78 g/mol. Its IUPAC name is [7-(oxan-2-yloxycarbonyloxy)-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-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate
PubChem CID139797113
Molecular FormulaC35H42O7S
Molecular Weight606.78 g/mol
Exact Mass606.27
IUPAC Name[7-(oxan-2-yloxycarbonyloxy)-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)OC2CCCCO2)C2C4CC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1
InChIInChI=1S/C35H42O7S/c1-16-5-9-19(10-6-16)43(37,38)42-34-25-15-24(33(34)41-35(36)40-26-4-2-3-11-39-26)31-22-14-23(32(25)31)30-21-13-20(29(22)30)27-17-7-8-18(12-17)28(21)27/h5-10,17-18,20-34H,2-4,11-15H2,1H3
InChIKeyGMYVRLOGTTYREJ-UHFFFAOYSA-N
XLogP5.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(oxan-2-yloxycarbonyloxy)-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-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate (CID 139797113) is [7-(oxan-2-yloxycarbonyloxy)-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-(oxan-2-yloxycarbonyloxy)-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-(oxan-2-yloxycarbonyloxy)-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)OC2CCCCO2)C2C4CC(C32)C2C3CC(C5C6C=CC(C6)C35)C42)cc1.
What is the InChIKey of [7-(oxan-2-yloxycarbonyloxy)-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 GMYVRLOGTTYREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O7S/c1-16-5-9-19(10-6-16)43(37,38)42-34-25-15-24(33(34)41-35(36)40-26-4-2-3-11-39-26)31-22-14-23(32(25)31)30-21-13-20(29(22)30)27-17-7-8-18(12-17)28(21)27/h5-10,17-18,20-34H,2-4,11-15H2,1H3.
What are the key properties of [7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate?
[7-(oxan-2-yloxycarbonyloxy)-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 606.78 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(oxan-2-yloxycarbonyloxy)-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 139797113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).