5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene

C12H16O2S5 — CID 20767485

IUPAC5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene
SMILESCc1sc(C)c2c1OCC1CSSCC(CO2)SS1
InChIInChI=1S/C12H16O2S5/c1-7-11-12(8(2)17-7)14-4-10-6-16-15-5-9(3-13-11)18-19-10/h9-10H,3-6H2,1-2H3
InChIKeyACFNOXINENAQRL-UHFFFAOYSA-N
MW352.59 g/mol
LogP4.65
Rot. Bonds

About 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene

5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene (PubChem CID 20767485) has the molecular formula C12H16O2S5 and a molecular weight of 352.59 g/mol. Its IUPAC name is 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene.

Molecular Properties

Compound Name5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene
PubChem CID20767485
Molecular FormulaC12H16O2S5
Molecular Weight352.59 g/mol
Exact Mass351.98
IUPAC Name5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene
SMILESCc1sc(C)c2c1OCC1CSSCC(CO2)SS1
InChIInChI=1S/C12H16O2S5/c1-7-11-12(8(2)17-7)14-4-10-6-16-15-5-9(3-13-11)18-19-10/h9-10H,3-6H2,1-2H3
InChIKeyACFNOXINENAQRL-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene?
The IUPAC name of 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene (CID 20767485) is 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene.
What is the SMILES notation for 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene?
The canonical SMILES for 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene is Cc1sc(C)c2c1OCC1CSSCC(CO2)SS1.
What is the InChIKey of 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene?
The InChIKey is ACFNOXINENAQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S5/c1-7-11-12(8(2)17-7)14-4-10-6-16-15-5-9(3-13-11)18-19-10/h9-10H,3-6H2,1-2H3.
What are the key properties of 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene?
5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene has a molecular weight of 352.59 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3,9-dioxa-6,13,14,16,17-pentathiatricyclo[9.4.2.04,8]heptadeca-4,7-diene is sourced from PubChem (CID 20767485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).