(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol

C10H18O3 — CID 124867138

IUPAC(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)[C@H]2O
InChIInChI=1S/C10H18O3/c1-6(2)10-5-4-9(3,13-10)7(11)8(10)12/h6-8,11-12H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyWPCLDPUSTLKRAC-SGIHWFKDSA-N
MW186.25 g/mol
LogP0.69
Rot. Bonds1

About (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol

(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol (PubChem CID 124867138) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol
PubChem CID124867138
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)[C@H]2O
InChIInChI=1S/C10H18O3/c1-6(2)10-5-4-9(3,13-10)7(11)8(10)12/h6-8,11-12H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyWPCLDPUSTLKRAC-SGIHWFKDSA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol (CID 124867138) is (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol is CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is WPCLDPUSTLKRAC-SGIHWFKDSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)10-5-4-9(3,13-10)7(11)8(10)12/h6-8,11-12H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol?
(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 186.25 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 124867138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).