(3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C12H22 — CID 91357459

IUPAC(3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1C[C@@H]2CCC(C)C(C)[C@@H]2C1
InChIInChI=1S/C12H22/c1-8-6-11-5-4-9(2)10(3)12(11)7-8/h8-12H,4-7H2,1-3H3/t8?,9?,10?,11-,12-/m0/s1
InChIKeyUMSUYGZKXFPKLC-ZTNMXLFQSA-N
MW166.31 g/mol
LogP3.71
Rot. Bonds

About (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 91357459) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID91357459
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name(3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1C[C@@H]2CCC(C)C(C)[C@@H]2C1
InChIInChI=1S/C12H22/c1-8-6-11-5-4-9(2)10(3)12(11)7-8/h8-12H,4-7H2,1-3H3/t8?,9?,10?,11-,12-/m0/s1
InChIKeyUMSUYGZKXFPKLC-ZTNMXLFQSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

1,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 54398064
(3R)-2,3-dimethylbicyclo[3.2.0]heptane
CID 154561320
(1S,2S)-2-methylbicyclo[3.1.0]hexane
CID 154518403
1,2-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 565551
1,2,7,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 123566635
7,12,14-trimethyltetracyclo[8.5.0.02,8.04,6]pentadecane
CID 123453838
(1S,3R,4aR,8aS)-1,3-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751792
methane;3-methylbicyclo[3.1.0]hexane
CID 143309580
cis-(1S,3R)-1,2,3-trimethylcyclopentane
CID 6427077
(1R,2R)-3-cyclopropyl-2-methylbicyclo[3.1.0]hexane
CID 163692624
(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
2-(2,5-dimethylcyclohexyl)-1,4-dimethylcyclohexane
CID 91483098

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 91357459) is (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC1C[C@@H]2CCC(C)C(C)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is UMSUYGZKXFPKLC-ZTNMXLFQSA-N. The full InChI is InChI=1S/C12H22/c1-8-6-11-5-4-9(2)10(3)12(11)7-8/h8-12H,4-7H2,1-3H3/t8?,9?,10?,11-,12-/m0/s1.
What are the key properties of (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 166.31 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,4,5-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 91357459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).