Pristinol

Name: Pristinol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₈ — CID 139591490

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Pristinol

Pristinol (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	Pristinol
PubChem CID	139591490
Molecular Formula	C₁₆H₂₈
Molecular Weight	220.40 g/mol
Exact Mass	220.22
IUPAC Name	(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene
SMILES	C/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](C)C1
InChI	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
InChIKey	BYOMETGGPNQEIZ-BGRAMADLSA-N
XLogP	5.20
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	220.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Pristinol?

The IUPAC name of Pristinol (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 Pristinol?

The canonical SMILES for Pristinol is C/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](C)C1.

What is the InChIKey of Pristinol?

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 Pristinol?

Pristinol 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 Pristinol is sourced from PubChem (CID 139591490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139591490 — identifiers, structure, computed properties (public domain)

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