(1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol

C10H18O3 — CID 21123697

IUPAC(1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCC(C)(O)[C@]12CC[C@](C)(O1)[C@H](O)C2
InChIInChI=1S/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)7(11)6-10/h7,11-12H,4-6H2,1-3H3/t7-,9+,10-/m1/s1
InChIKeyMNUDSBHDMGMEGR-FKTZTGRPSA-N
MW186.25 g/mol
LogP0.83
Rot. Bonds1

About (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 21123697) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID21123697
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCC(C)(O)[C@]12CC[C@](C)(O1)[C@H](O)C2
InChIInChI=1S/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)7(11)6-10/h7,11-12H,4-6H2,1-3H3/t7-,9+,10-/m1/s1
InChIKeyMNUDSBHDMGMEGR-FKTZTGRPSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol (CID 21123697) is (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol is CC(C)(O)[C@]12CC[C@](C)(O1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is MNUDSBHDMGMEGR-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)7(11)6-10/h7,11-12H,4-6H2,1-3H3/t7-,9+,10-/m1/s1.
What are the key properties of (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 186.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 21123697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).