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

C9H16 — CID 12702720

IUPAC(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC[C@@H]1CC[C@H]2CCC[C@@H]21
InChIInChI=1S/C9H16/c1-7-5-6-8-3-2-4-9(7)8/h7-9H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyXWDLMQDCTIPQFS-IWSPIJDZSA-N
MW124.23 g/mol
LogP2.83
Rot. Bonds

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

(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 12702720) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID12702720
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC[C@@H]1CC[C@H]2CCC[C@@H]21
InChIInChI=1S/C9H16/c1-7-5-6-8-3-2-4-9(7)8/h7-9H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyXWDLMQDCTIPQFS-IWSPIJDZSA-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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Related Compounds

(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
(1R)-1-cyclobutyl-4-(2-methylcyclohexyl)cycloheptane
CID 163683133
1-cyclobutyl-2-methylcyclohexane
CID 146763407
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
(2S)-1-cyclopentyl-2-methylcyclopentane
CID 140885757
pentakis(1-cyclopentyl-2-methylcyclopentane);methane
CID 162268906
2-methylbicyclo[5.2.0]nonane
CID 90842882
1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcyclohexane
CID 173085914
1,2-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 565551
6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552213

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 12702720) is (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is C[C@@H]1CC[C@H]2CCC[C@@H]21.
What is the InChIKey of (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is XWDLMQDCTIPQFS-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H16/c1-7-5-6-8-3-2-4-9(7)8/h7-9H,2-6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
(1R,3aR,6aR)-1-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 (1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 12702720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).