13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene

C28H16O2 — CID 101092980

IUPAC13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene
SMILESCOc1ccc2c3ccc4c5ccc(OC)c6ccc7c8ccc1c2c8c3c4c7c65
InChIInChI=1S/C28H16O2/c1-29-21-11-9-13-15-3-4-16-14-10-12-22(30-2)20-8-6-18-17-5-7-19(21)23(13)25(17)27(15)28(16)26(18)24(14)20/h3-12H,1-2H3
InChIKeyPTTYQBAEHYURNH-UHFFFAOYSA-N
MW384.43 g/mol
LogP7.53
Rot. Bonds2

About 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene

13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene (PubChem CID 101092980) has the molecular formula C28H16O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene.

Molecular Properties

Compound Name13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene
PubChem CID101092980
Molecular FormulaC28H16O2
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene
SMILESCOc1ccc2c3ccc4c5ccc(OC)c6ccc7c8ccc1c2c8c3c4c7c65
InChIInChI=1S/C28H16O2/c1-29-21-11-9-13-15-3-4-16-14-10-12-22(30-2)20-8-6-18-17-5-7-19(21)23(13)25(17)27(15)28(16)26(18)24(14)20/h3-12H,1-2H3
InChIKeyPTTYQBAEHYURNH-UHFFFAOYSA-N
XLogP7.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene with MolForge

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Related Compounds

4,15,24,35-Tetramethoxytridecacyclo[36.8.2.02,7.08,45.011,44.012,17.018,43.021,42.022,27.028,41.031,40.032,37.039,46]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39(46),40,42,44,47-tetracosaene
CID 132531243
1-Methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene
CID 162399224
7,8-Dimethoxy-2,3,4,5-tetrahydrochrysene
CID 174377459
10,11,24,25,38,39-Hexamethoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
CID 132514163
4,4',7,7'-Tetrahydro-2,2',8-trimethoxy-1,1'-biphenanthrene
CID 177826810

Frequently Asked Questions

What is the IUPAC name of 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene?
The IUPAC name of 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene (CID 101092980) is 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene.
What is the SMILES notation for 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene?
The canonical SMILES for 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene is COc1ccc2c3ccc4c5ccc(OC)c6ccc7c8ccc1c2c8c3c4c7c65.
What is the InChIKey of 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene?
The InChIKey is PTTYQBAEHYURNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O2/c1-29-21-11-9-13-15-3-4-16-14-10-12-22(30-2)20-8-6-18-17-5-7-19(21)23(13)25(17)27(15)28(16)26(18)24(14)20/h3-12H,1-2H3.
What are the key properties of 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene?
13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene has a molecular weight of 384.43 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,22-dimethoxyoctacyclo[16.8.0.02,7.03,25.06,10.08,17.09,14.021,26]hexacosa-1(26),2(7),3(25),4,6(10),8,11,13,15,17,19,21,23-tridecaene is sourced from PubChem (CID 101092980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).