(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane

C17H32 — CID 90841263

IUPAC(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
SMILESC1CCCCC1.C[C@@H]1[C@@H]2CCCC[C@@H]2C[C@@H]1C
InChIInChI=1S/C11H20.C6H12/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-2-4-6-5-3-1/h8-11H,3-7H2,1-2H3;1-6H2/t8-,9-,10+,11-;/m0./s1
InChIKeyISQCBISXVDQMOQ-CWXCEVAHSA-N
MW236.44 g/mol
LogP5.81
Rot. Bonds

About (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane

(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane (PubChem CID 90841263) has the molecular formula C17H32 and a molecular weight of 236.44 g/mol. Its IUPAC name is (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane.

Molecular Properties

Compound Name(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
PubChem CID90841263
Molecular FormulaC17H32
Molecular Weight236.44 g/mol
Exact Mass236.25
IUPAC Name(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
SMILESC1CCCCC1.C[C@@H]1[C@@H]2CCCC[C@@H]2C[C@@H]1C
InChIInChI=1S/C11H20.C6H12/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-2-4-6-5-3-1/h8-11H,3-7H2,1-2H3;1-6H2/t8-,9-,10+,11-;/m0./s1
InChIKeyISQCBISXVDQMOQ-CWXCEVAHSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.44
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane?
The IUPAC name of (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane (CID 90841263) is (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane.
What is the SMILES notation for (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane?
The canonical SMILES for (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane is C1CCCCC1.C[C@@H]1[C@@H]2CCCC[C@@H]2C[C@@H]1C.
What is the InChIKey of (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane?
The InChIKey is ISQCBISXVDQMOQ-CWXCEVAHSA-N. The full InChI is InChI=1S/C11H20.C6H12/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-2-4-6-5-3-1/h8-11H,3-7H2,1-2H3;1-6H2/t8-,9-,10+,11-;/m0./s1.
What are the key properties of (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane?
(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane has a molecular weight of 236.44 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane is sourced from PubChem (CID 90841263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).