4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol

C12H12O6 — CID 156767476

IUPAC4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol
SMILESOc1c(O)c2c(c(CC3CO3)c1OCC1CO1)O2
InChIInChI=1S/C12H12O6/c13-8-9(14)12-11(18-12)7(1-5-2-15-5)10(8)17-4-6-3-16-6/h5-6,13-14H,1-4H2
InChIKeyMEBYRZKYSWNBGS-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.92
Rot. Bonds5

About 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol

4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol (PubChem CID 156767476) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol
PubChem CID156767476
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol
SMILESOc1c(O)c2c(c(CC3CO3)c1OCC1CO1)O2
InChIInChI=1S/C12H12O6/c13-8-9(14)12-11(18-12)7(1-5-2-15-5)10(8)17-4-6-3-16-6/h5-6,13-14H,1-4H2
InChIKeyMEBYRZKYSWNBGS-UHFFFAOYSA-N
XLogP0.92
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
CID 71364739
(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
CID 101432995
2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol
CID 141401980
1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene
CID 58746982
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174652653
2,4,6-tris[[(2S)-oxiran-2-yl]methoxy]-1,3,5-triazine
CID 90471145
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
2-methoxy-4-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 121473061

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol?
The IUPAC name of 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol (CID 156767476) is 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol.
What is the SMILES notation for 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol?
The canonical SMILES for 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol is Oc1c(O)c2c(c(CC3CO3)c1OCC1CO1)O2.
What is the InChIKey of 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol?
The InChIKey is MEBYRZKYSWNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-8-9(14)12-11(18-12)7(1-5-2-15-5)10(8)17-4-6-3-16-6/h5-6,13-14H,1-4H2.
What are the key properties of 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol?
4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol has a molecular weight of 252.22 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol is sourced from PubChem (CID 156767476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).