[(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

C8H14O3 — CID 70439866

IUPAC[(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESOCC1C(CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H14O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h5-10H,1-4H2/t5?,6?,7-,8+
InChIKeyPTJQDBOAZMCIMB-HYNHDVCUSA-N
MW158.20 g/mol
LogP-0.24
Rot. Bonds2

About [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

[(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 70439866) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID70439866
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name[(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESOCC1C(CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H14O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h5-10H,1-4H2/t5?,6?,7-,8+
InChIKeyPTJQDBOAZMCIMB-HYNHDVCUSA-N
XLogP-0.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (CID 70439866) is [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is OCC1C(CO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is PTJQDBOAZMCIMB-HYNHDVCUSA-N. The full InChI is InChI=1S/C8H14O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h5-10H,1-4H2/t5?,6?,7-,8+.
What are the key properties of [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
[(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 158.20 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 70439866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).