(4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol

C7H12O3 — CID 134970585

IUPAC(4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol
SMILESOC[C@@]12COC(C1)[C@@H](O)C2
InChIInChI=1S/C7H12O3/c8-3-7-1-5(9)6(2-7)10-4-7/h5-6,8-9H,1-4H2/t5-,6?,7-/m0/s1
InChIKeyBHMJIRJDQNPXOZ-LOJRBXKRSA-N
MW144.17 g/mol
LogP-0.48
Rot. Bonds1

About (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol

(4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol (PubChem CID 134970585) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol.

Molecular Properties

Compound Name(4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol
PubChem CID134970585
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol
SMILESOC[C@@]12COC(C1)[C@@H](O)C2
InChIInChI=1S/C7H12O3/c8-3-7-1-5(9)6(2-7)10-4-7/h5-6,8-9H,1-4H2/t5-,6?,7-/m0/s1
InChIKeyBHMJIRJDQNPXOZ-LOJRBXKRSA-N
XLogP-0.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol?
The IUPAC name of (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol (CID 134970585) is (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol.
What is the SMILES notation for (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol?
The canonical SMILES for (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol is OC[C@@]12COC(C1)[C@@H](O)C2.
What is the InChIKey of (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol?
The InChIKey is BHMJIRJDQNPXOZ-LOJRBXKRSA-N. The full InChI is InChI=1S/C7H12O3/c8-3-7-1-5(9)6(2-7)10-4-7/h5-6,8-9H,1-4H2/t5-,6?,7-/m0/s1.
What are the key properties of (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol?
(4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol has a molecular weight of 144.17 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-6-ol is sourced from PubChem (CID 134970585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).