(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane

C9H16 — CID 163604694

IUPAC(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
SMILESCC1C2C[C@@H]1[C@@H](C)[C@H]2C
InChIInChI=1S/C9H16/c1-5-6(2)9-4-8(5)7(9)3/h5-9H,4H2,1-3H3/t5-,6+,7?,8+,9?/m0/s1
InChIKeyHASQMYQMSNGBCF-OHPQEFSYSA-N
MW124.23 g/mol
LogP2.54
Rot. Bonds

About (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane

(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane (PubChem CID 163604694) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
PubChem CID163604694
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
SMILESCC1C2C[C@@H]1[C@@H](C)[C@H]2C
InChIInChI=1S/C9H16/c1-5-6(2)9-4-8(5)7(9)3/h5-9H,4H2,1-3H3/t5-,6+,7?,8+,9?/m0/s1
InChIKeyHASQMYQMSNGBCF-OHPQEFSYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane?
The IUPAC name of (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane (CID 163604694) is (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane.
What is the SMILES notation for (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane?
The canonical SMILES for (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane is CC1C2C[C@@H]1[C@@H](C)[C@H]2C.
What is the InChIKey of (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane?
The InChIKey is HASQMYQMSNGBCF-OHPQEFSYSA-N. The full InChI is InChI=1S/C9H16/c1-5-6(2)9-4-8(5)7(9)3/h5-9H,4H2,1-3H3/t5-,6+,7?,8+,9?/m0/s1.
What are the key properties of (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane?
(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane has a molecular weight of 124.23 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane is sourced from PubChem (CID 163604694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).