18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C28H22O — CID 58725546

IUPAC18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILESCc1cccc(C)c1-c1ccc2c(c1)Cc1c3c(c4ccccc4c1-2)OCC=C3
InChIInChI=1S/C28H22O/c1-17-7-5-8-18(2)26(17)19-12-13-21-20(15-19)16-25-24-11-6-14-29-28(24)23-10-4-3-9-22(23)27(21)25/h3-13,15H,14,16H2,1-2H3
InChIKeySWRXGNOOYOJDFM-UHFFFAOYSA-N
MW374.48 g/mol
LogP7.10
Rot. Bonds1

About 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 58725546) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
PubChem CID58725546
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILESCc1cccc(C)c1-c1ccc2c(c1)Cc1c3c(c4ccccc4c1-2)OCC=C3
InChIInChI=1S/C28H22O/c1-17-7-5-8-18(2)26(17)19-12-13-21-20(15-19)16-25-24-11-6-14-29-28(24)23-10-4-3-9-22(23)27(21)25/h3-13,15H,14,16H2,1-2H3
InChIKeySWRXGNOOYOJDFM-UHFFFAOYSA-N
XLogP7.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 58725546) is 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is Cc1cccc(C)c1-c1ccc2c(c1)Cc1c3c(c4ccccc4c1-2)OCC=C3.
What is the InChIKey of 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The InChIKey is SWRXGNOOYOJDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O/c1-17-7-5-8-18(2)26(17)19-12-13-21-20(15-19)16-25-24-11-6-14-29-28(24)23-10-4-3-9-22(23)27(21)25/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 374.48 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,6-dimethylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 58725546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).