(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene

C16H28 — CID 139591490

IUPAC(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene
SMILESC/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](C)C1
InChIInChI=1S/C16H28/c1-11-8-13(3)14-7-6-12(2)15(14)10-16(4,5)9-11/h11-12,15H,6-10H2,1-5H3/b14-13-/t11-,12+,15-/m0/s1
InChIKeyBYOMETGGPNQEIZ-BGRAMADLSA-N
MW220.40 g/mol
LogP5.20
Rot. Bonds

About (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene

(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene (PubChem CID 139591490) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene.

Molecular Properties

Compound Name(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene
PubChem CID139591490
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene
SMILESC/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](C)C1
InChIInChI=1S/C16H28/c1-11-8-13(3)14-7-6-12(2)15(14)10-16(4,5)9-11/h11-12,15H,6-10H2,1-5H3/b14-13-/t11-,12+,15-/m0/s1
InChIKeyBYOMETGGPNQEIZ-BGRAMADLSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene?
The IUPAC name of (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene (CID 139591490) is (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene.
What is the SMILES notation for (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene?
The canonical SMILES for (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene is C/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](C)C1.
What is the InChIKey of (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene?
The InChIKey is BYOMETGGPNQEIZ-BGRAMADLSA-N. The full InChI is InChI=1S/C16H28/c1-11-8-13(3)14-7-6-12(2)15(14)10-16(4,5)9-11/h11-12,15H,6-10H2,1-5H3/b14-13-/t11-,12+,15-/m0/s1.
What are the key properties of (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene?
(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene has a molecular weight of 220.40 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene is sourced from PubChem (CID 139591490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).