3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C30H28 — CID 11079637

IUPAC3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESCc1ccc(C)c2c1=c1c(C)c(C)c3c4c(c(C)c(C)c=2c14)=c1c(C)ccc(C)c1=3
InChIInChI=1S/C30H28/c1-13-9-10-14(2)22-21(13)25-17(5)18(6)27-23-15(3)11-12-16(4)24(23)28-20(8)19(7)26(22)29(25)30(27)28/h9-12H,1-8H3
InChIKeyFVOHEKZCSNRYRP-UHFFFAOYSA-N
MW388.55 g/mol
LogP7.08
Rot. Bonds

About 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 11079637) has the molecular formula C30H28 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID11079637
Molecular FormulaC30H28
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC Name3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESCc1ccc(C)c2c1=c1c(C)c(C)c3c4c(c(C)c(C)c=2c14)=c1c(C)ccc(C)c1=3
InChIInChI=1S/C30H28/c1-13-9-10-14(2)22-21(13)25-17(5)18(6)27-23-15(3)11-12-16(4)24(23)28-20(8)19(7)26(22)29(25)30(27)28/h9-12H,1-8H3
InChIKeyFVOHEKZCSNRYRP-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 11079637) is 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is Cc1ccc(C)c2c1=c1c(C)c(C)c3c4c(c(C)c(C)c=2c14)=c1c(C)ccc(C)c1=3.
What is the InChIKey of 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is FVOHEKZCSNRYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28/c1-13-9-10-14(2)22-21(13)25-17(5)18(6)27-23-15(3)11-12-16(4)24(23)28-20(8)19(7)26(22)29(25)30(27)28/h9-12H,1-8H3.
What are the key properties of 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 388.55 g/mol, XLogP of 7.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,10,13,16,19,20-octamethylhexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 11079637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).