(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

C10H18O2 — CID 11875864

IUPAC(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)[C@@H]2C[C@@H](O)[C@](C)(O)[C@H]1C2
InChIInChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1
InChIKeyMOILFCKRQFQVFS-QHOPCYEYSA-N
MW170.25 g/mol
LogP1.16
Rot. Bonds

About (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol (PubChem CID 11875864) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
PubChem CID11875864
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)[C@@H]2C[C@@H](O)[C@](C)(O)[C@H]1C2
InChIInChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1
InChIKeyMOILFCKRQFQVFS-QHOPCYEYSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol (CID 11875864) is (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol is CC1(C)[C@@H]2C[C@@H](O)[C@](C)(O)[C@H]1C2.
What is the InChIKey of (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is MOILFCKRQFQVFS-QHOPCYEYSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1.
What are the key properties of (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 11875864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).