(3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C9H16 — CID 12701549

IUPAC(3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyOWJYQLKKWIHHLI-RKDXNWHRSA-N
MW124.23 g/mol
LogP2.83
Rot. Bonds

About (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

(3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 12701549) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID12701549
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyOWJYQLKKWIHHLI-RKDXNWHRSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 12701549) is (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CC1C[C@H]2CCC[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is OWJYQLKKWIHHLI-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
(3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 124.23 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 12701549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).