[5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol

C9H12O3 — CID 141237002

IUPAC[5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol
SMILESOCC12C=CCC(CO)(C=C1)O2
InChIInChI=1S/C9H12O3/c10-6-8-2-1-3-9(7-11,12-8)5-4-8/h1-2,4-5,10-11H,3,6-7H2
InChIKeyGDTDVMGGUMUQQG-UHFFFAOYSA-N
MW168.19 g/mol
LogP-0.01
Rot. Bonds2

About [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol

[5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol (PubChem CID 141237002) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol
PubChem CID141237002
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol
SMILESOCC12C=CCC(CO)(C=C1)O2
InChIInChI=1S/C9H12O3/c10-6-8-2-1-3-9(7-11,12-8)5-4-8/h1-2,4-5,10-11H,3,6-7H2
InChIKeyGDTDVMGGUMUQQG-UHFFFAOYSA-N
XLogP-0.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.01
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

(2-methyl-3,6-dihydro-2H-pyran-2-yl)methanol
CID 10534676
(3,6-dihydro-2H-pyran-2-yl)methanol
CID 13438404
(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methanol
CID 12663004
2H-Pyran-2-methanol, 3,6-dihydro-, (2S)-
CID 9833943
Ctk0J4477
CID 11073512
(2S,3R)-3-ethenyl-2-methyl-2,6-dihydropyran-3-ol
CID 21670327
6,6-Dimethyl-2,5-dihydropyran-5-ol
CID 123225691
[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-yl]methanol
CID 137964335
[4-(Hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
CID 162536359
(6-Prop-2-enyl-2,5-dihydropyran-6-yl)methanol
CID 10511069
1-(6-Methyl-2,5-dihydropyran-6-yl)prop-2-en-1-ol
CID 10558829
[6-(Hydroxymethyl)-2-methyl-2,5-dihydropyran-6-yl]methanol
CID 21679894

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol (CID 141237002) is [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol is OCC12C=CCC(CO)(C=C1)O2.
What is the InChIKey of [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol?
The InChIKey is GDTDVMGGUMUQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-6-8-2-1-3-9(7-11,12-8)5-4-8/h1-2,4-5,10-11H,3,6-7H2.
What are the key properties of [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol?
[5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol has a molecular weight of 168.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol is sourced from PubChem (CID 141237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).