dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate

C60H36Cl2F6O8S2 — CID 165096660

About dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate

dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 165096660) has the molecular formula C60H36Cl2F6O8S2 and a molecular weight of 1133.97 g/mol. Its IUPAC name is dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
• PubChem CID: 165096660
• Molecular Formula: C60H36Cl2F6O8S2
• Molecular Weight: 1133.97 g/mol
• Exact Mass: 1132.11
• IUPAC Name: dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
• SMILES: Cc1ccc2c(c1)c1ccccc1c1cc3c(cc21)oc1ccc2ccccc2c13.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)oc1ccc2ccccc2c13
• InChI: InChI=1S/C29H18O.C28H16O2.C2F6O5S2.CH2Cl2/c1-17-10-12-22-23(14-17)20-8-4-5-9-21(20)24-15-26-28(16-25(22)24)30-27-13-11-18-6-2-3-7-19(18)29(26)27;29-17-10-11-21-22(13-17)19-7-3-4-8-20(19)23-14-25-27(15-24(21)23)30-26-12-9-16-5-1-2-6-18(16)28(25)26;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;2-1-3/h2-16H,1H3;1-15,29H;;1H2
• InChIKey: XPXAWDWMOOKKQH-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 124.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.97
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?

The IUPAC name of dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 165096660) is dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate.

What is the SMILES notation for dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?

The canonical SMILES for dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate is Cc1ccc2c(c1)c1ccccc1c1cc3c(cc21)oc1ccc2ccccc2c13.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)oc1ccc2ccccc2c13.

What is the InChIKey of dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?

The InChIKey is XPXAWDWMOOKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O.C28H16O2.C2F6O5S2.CH2Cl2/c1-17-10-12-22-23(14-17)20-8-4-5-9-21(20)24-15-26-28(16-25(22)24)30-27-13-11-18-6-2-3-7-19(18)29(26)27;29-17-10-11-21-22(13-17)19-7-3-4-8-20(19)23-14-25-27(15-24(21)23)30-26-12-9-16-5-1-2-6-18(16)28(25)26;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;2-1-3/h2-16H,1H3;1-15,29H;;1H2.

What are the key properties of dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?

dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1133.97 g/mol, XLogP of 18.54, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;21-methyl-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-ol;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 165096660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).