(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C7H10O3 — CID 10898814

IUPAC(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=C[C@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyOICXPDKRWDNGQZ-WNJXEPBRSA-N
MW142.15 g/mol
LogP-0.56
Rot. Bonds

About (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 10898814) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID10898814
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=C[C@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyOICXPDKRWDNGQZ-WNJXEPBRSA-N
XLogP-0.56
TPSA52.99 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 10898814) is (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CC1=C[C@H](O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is OICXPDKRWDNGQZ-WNJXEPBRSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-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 (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 10898814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).