(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

C10H18 — CID 6429433

IUPAC(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyXOKSLPVRUOBDEW-CIUDSAMLSA-N
MW138.25 g/mol
LogP3.08
Rot. Bonds

About (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 6429433) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID6429433
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyXOKSLPVRUOBDEW-CIUDSAMLSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 6429433) is (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane is C[C@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is XOKSLPVRUOBDEW-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane?
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 138.25 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 6429433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).