[3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol

C8H12O3 — CID 66874264

IUPAC[3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol
SMILESOCC1(CO)OC2C=CC1C2
InChIInChI=1S/C8H12O3/c9-4-8(5-10)6-1-2-7(3-6)11-8/h1-2,6-7,9-10H,3-5H2
InChIKeyKJRFXVDKWJRFPG-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.32
Rot. Bonds2

About [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol

[3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol (PubChem CID 66874264) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol
PubChem CID66874264
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol
SMILESOCC1(CO)OC2C=CC1C2
InChIInChI=1S/C8H12O3/c9-4-8(5-10)6-1-2-7(3-6)11-8/h1-2,6-7,9-10H,3-5H2
InChIKeyKJRFXVDKWJRFPG-UHFFFAOYSA-N
XLogP-0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Jatamanin K
CID 46211184
(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol
CID 10797629
[6a-(Hydroxymethyl)-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6-yl]methanol
CID 75149777
[3-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 494715
[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 10241040
5-[(E)-6-hydroxy-3-propan-2-ylhept-1-enyl]-5-methyloxolan-3-ol
CID 13709877
(3,6-Dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl)methanol
CID 5319301
(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol
CID 154496464
(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 10034638
[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 12042021
(1S,2R,4S)-2-ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14661575
[(1S,2S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 101628988

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol (CID 66874264) is [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol is OCC1(CO)OC2C=CC1C2.
What is the InChIKey of [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol?
The InChIKey is KJRFXVDKWJRFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-4-8(5-10)6-1-2-7(3-6)11-8/h1-2,6-7,9-10H,3-5H2.
What are the key properties of [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol?
[3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol has a molecular weight of 156.18 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-2-oxabicyclo[2.2.1]hept-5-en-3-yl]methanol is sourced from PubChem (CID 66874264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).