(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene

C12H22 — CID 59130187

IUPAC(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
SMILESC[C@H]1CCC[C@]2(C)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C12H22/c1-9-5-4-8-12(3)10(2)6-7-11(9)12/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m0/s1
InChIKeyZFJQTEMORIBDHM-FIQHERPVSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds

About (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene

(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene (PubChem CID 59130187) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene.

Molecular Properties

Compound Name(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
PubChem CID59130187
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
SMILESC[C@H]1CCC[C@]2(C)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C12H22/c1-9-5-4-8-12(3)10(2)6-7-11(9)12/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m0/s1
InChIKeyZFJQTEMORIBDHM-FIQHERPVSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene with MolForge

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Related Compounds

(3aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 154525596
[(2S)-2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methanol
CID 142805256
5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
CID 144917568
(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 59043396
(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 59885325
(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
CID 100977017
(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene
CID 15060601
1,4,7,7a-tetramethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 90723342
(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
CID 58987876
1-(1,2-dimethylcyclopentyl)-4-methylcyclohexane
CID 142806834
1,6-dimethylbicyclo[3.1.0]hexane;methane
CID 173302897
4,5,12-trimethyltetracyclo[11.2.1.05,15.08,14]hexadecane
CID 164680322

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene?
The IUPAC name of (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene (CID 59130187) is (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene.
What is the SMILES notation for (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene?
The canonical SMILES for (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene is C[C@H]1CCC[C@]2(C)[C@@H](C)CC[C@@H]12.
What is the InChIKey of (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene?
The InChIKey is ZFJQTEMORIBDHM-FIQHERPVSA-N. The full InChI is InChI=1S/C12H22/c1-9-5-4-8-12(3)10(2)6-7-11(9)12/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene?
(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene has a molecular weight of 166.31 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene is sourced from PubChem (CID 59130187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).