1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol

C7H10O3 — CID 70171741

IUPAC1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
SMILESCC12C=CC(O1)C(O)C2O
InChIInChI=1S/C7H10O3/c1-7-3-2-4(10-7)5(8)6(7)9/h2-6,8-9H,1H3
InChIKeyXYPMQJAVYMREQL-UHFFFAOYSA-N
MW142.15 g/mol
LogP-0.56
Rot. Bonds

About 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol

1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol (PubChem CID 70171741) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol.

Molecular Properties

Compound Name1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
PubChem CID70171741
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
SMILESCC12C=CC(O1)C(O)C2O
InChIInChI=1S/C7H10O3/c1-7-3-2-4(10-7)5(8)6(7)9/h2-6,8-9H,1H3
InChIKeyXYPMQJAVYMREQL-UHFFFAOYSA-N
XLogP-0.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
The IUPAC name of 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol (CID 70171741) is 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol.
What is the SMILES notation for 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
The canonical SMILES for 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol is CC12C=CC(O1)C(O)C2O.
What is the InChIKey of 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
The InChIKey is XYPMQJAVYMREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-7-3-2-4(10-7)5(8)6(7)9/h2-6,8-9H,1H3.
What are the key properties of 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol has a molecular weight of 142.15 g/mol, XLogP of -0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol is sourced from PubChem (CID 70171741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).