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

C10H18O2 — CID 2724867

IUPAC(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)C2C[C@H]1C[C@H](O)[C@]2(C)O
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-CBPDFCKOSA-N
MW170.25 g/mol
LogP1.16
Rot. Bonds

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

(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol (PubChem CID 2724867) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
PubChem CID2724867
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)C2C[C@H]1C[C@H](O)[C@]2(C)O
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-CBPDFCKOSA-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 (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
carbanide;2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;uranium
CID 149178506
2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
CID 102113359
(1R,2S,3R,5S)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 126970080
(1R,2R,3S,5R)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 10986679
(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol
CID 87752815
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 101212284
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite
CID 89391682
(1S,2R,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 23268112
(1S,2R,3E,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 14570352

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol (CID 2724867) is (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol is CC1(C)C2C[C@H]1C[C@H](O)[C@]2(C)O.
What is the InChIKey of (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is MOILFCKRQFQVFS-CBPDFCKOSA-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 (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?
(2R,3S,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 (2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 2724867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).