6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

C18H12O4S — CID 139320456

IUPAC6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESCOc1cc2cc3c(cc2o1)sc1cc2oc(OC)cc2cc13
InChIInChI=1S/C18H12O4S/c1-19-17-5-9-3-11-12-4-10-6-18(20-2)22-14(10)8-16(12)23-15(11)7-13(9)21-17/h3-8H,1-2H3
InChIKeyGSACNOVHIRBHOC-UHFFFAOYSA-N
MW324.36 g/mol
LogP5.56
Rot. Bonds2

About 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (PubChem CID 139320456) has the molecular formula C18H12O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.

Molecular Properties

Compound Name6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
PubChem CID139320456
Molecular FormulaC18H12O4S
Molecular Weight324.36 g/mol
Exact Mass324.05
IUPAC Name6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESCOc1cc2cc3c(cc2o1)sc1cc2oc(OC)cc2cc13
InChIInChI=1S/C18H12O4S/c1-19-17-5-9-3-11-12-4-10-6-18(20-2)22-14(10)8-16(12)23-15(11)7-13(9)21-17/h3-8H,1-2H3
InChIKeyGSACNOVHIRBHOC-UHFFFAOYSA-N
XLogP5.56
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.36
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The IUPAC name of 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (CID 139320456) is 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.
What is the SMILES notation for 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The canonical SMILES for 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is COc1cc2cc3c(cc2o1)sc1cc2oc(OC)cc2cc13.
What is the InChIKey of 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The InChIKey is GSACNOVHIRBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4S/c1-19-17-5-9-3-11-12-4-10-6-18(20-2)22-14(10)8-16(12)23-15(11)7-13(9)21-17/h3-8H,1-2H3.
What are the key properties of 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene has a molecular weight of 324.36 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dimethoxy-7,15-dioxa-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is sourced from PubChem (CID 139320456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).