(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol

C10H18O3 — CID 131019227

IUPAC(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol
SMILESCC1(C)O[C@@H]2C[C@H]1[C@H](O)C[C@@]2(C)O
InChIInChI=1S/C10H18O3/c1-9(2)6-4-8(13-9)10(3,12)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1
InChIKeyBWUXMAKYDROARD-OKJYPTKPSA-N
MW186.25 g/mol
LogP0.69
Rot. Bonds

About (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol

(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol (PubChem CID 131019227) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol.

Molecular Properties

Compound Name(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol
PubChem CID131019227
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol
SMILESCC1(C)O[C@@H]2C[C@H]1[C@H](O)C[C@@]2(C)O
InChIInChI=1S/C10H18O3/c1-9(2)6-4-8(13-9)10(3,12)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1
InChIKeyBWUXMAKYDROARD-OKJYPTKPSA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
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 (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol?
The IUPAC name of (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol (CID 131019227) is (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol.
What is the SMILES notation for (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol?
The canonical SMILES for (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol is CC1(C)O[C@@H]2C[C@H]1[C@H](O)C[C@@]2(C)O.
What is the InChIKey of (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol?
The InChIKey is BWUXMAKYDROARD-OKJYPTKPSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2)6-4-8(13-9)10(3,12)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1.
What are the key properties of (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol?
(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol has a molecular weight of 186.25 g/mol, XLogP of 0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol is sourced from PubChem (CID 131019227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).