1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione

C21H26O2S — CID 137490755

IUPAC1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione
SMILESCC12C(=O)C(C)(C3=C1C1CC4CC(C1)CC3C4)C1C(=O)CCSC12
InChIInChI=1S/C21H26O2S/c1-20-15-12-6-10-5-11(7-12)9-13(8-10)16(15)21(2,19(20)23)18-17(20)14(22)3-4-24-18/h10-13,17-18H,3-9H2,1-2H3
InChIKeyILJSDMZEZFYVCY-UHFFFAOYSA-N
MW342.50 g/mol
LogP4.04
Rot. Bonds

About 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione

1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione (PubChem CID 137490755) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione.

Molecular Properties

Compound Name1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione
PubChem CID137490755
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione
SMILESCC12C(=O)C(C)(C3=C1C1CC4CC(C1)CC3C4)C1C(=O)CCSC12
InChIInChI=1S/C21H26O2S/c1-20-15-12-6-10-5-11(7-12)9-13(8-10)16(15)21(2,19(20)23)18-17(20)14(22)3-4-24-18/h10-13,17-18H,3-9H2,1-2H3
InChIKeyILJSDMZEZFYVCY-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione?
The IUPAC name of 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione (CID 137490755) is 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione.
What is the SMILES notation for 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione?
The canonical SMILES for 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione is CC12C(=O)C(C)(C3=C1C1CC4CC(C1)CC3C4)C1C(=O)CCSC12.
What is the InChIKey of 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione?
The InChIKey is ILJSDMZEZFYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-20-15-12-6-10-5-11(7-12)9-13(8-10)16(15)21(2,19(20)23)18-17(20)14(22)3-4-24-18/h10-13,17-18H,3-9H2,1-2H3.
What are the key properties of 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione?
1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione has a molecular weight of 342.50 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione is sourced from PubChem (CID 137490755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).