3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene

C21H30 — CID 521675

IUPAC3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene
SMILESCC1(C)CCc2c3c(c4c(c21)CCC4(C)C)C(C)(C)CC3
InChIInChI=1S/C21H30/c1-19(2)10-7-13-14-8-11-20(3,4)17(14)18-15(16(13)19)9-12-21(18,5)6/h7-12H2,1-6H3
InChIKeyPYBVWXXGQXNHDK-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.36
Rot. Bonds

About 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene

3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene (PubChem CID 521675) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene.

Molecular Properties

Compound Name3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene
PubChem CID521675
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene
SMILESCC1(C)CCc2c3c(c4c(c21)CCC4(C)C)C(C)(C)CC3
InChIInChI=1S/C21H30/c1-19(2)10-7-13-14-8-11-20(3,4)17(14)18-15(16(13)19)9-12-21(18,5)6/h7-12H2,1-6H3
InChIKeyPYBVWXXGQXNHDK-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene?
The IUPAC name of 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene (CID 521675) is 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene.
What is the SMILES notation for 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene?
The canonical SMILES for 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene is CC1(C)CCc2c3c(c4c(c21)CCC4(C)C)C(C)(C)CC3.
What is the InChIKey of 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene?
The InChIKey is PYBVWXXGQXNHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-19(2)10-7-13-14-8-11-20(3,4)17(14)18-15(16(13)19)9-12-21(18,5)6/h7-12H2,1-6H3.
What are the key properties of 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene?
3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene has a molecular weight of 282.47 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene is sourced from PubChem (CID 521675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).