methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate

C8H8O5 — CID 139245274

IUPACmethyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
SMILESCOC(=O)C1=CC=CC2OC12OO
InChIInChI=1S/C8H8O5/c1-11-7(9)5-3-2-4-6-8(5,12-6)13-10/h2-4,6,10H,1H3
InChIKeyXTYUEFCBDRTUHT-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.24
Rot. Bonds2

About methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate

methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate (PubChem CID 139245274) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
PubChem CID139245274
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Namemethyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
SMILESCOC(=O)C1=CC=CC2OC12OO
InChIInChI=1S/C8H8O5/c1-11-7(9)5-3-2-4-6-8(5,12-6)13-10/h2-4,6,10H,1H3
InChIKeyXTYUEFCBDRTUHT-UHFFFAOYSA-N
XLogP0.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 44138399
5-Acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 298079
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393
Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 139242829
CID 139245273
CID 139245273
Tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 545676
methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 10512627
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, trans-
CID 21140433
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, methyl ester, trans-
CID 22213049
propan-2-yl (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 44178959

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The IUPAC name of methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate (CID 139245274) is methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate.
What is the SMILES notation for methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The canonical SMILES for methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate is COC(=O)C1=CC=CC2OC12OO.
What is the InChIKey of methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The InChIKey is XTYUEFCBDRTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-11-7(9)5-3-2-4-6-8(5,12-6)13-10/h2-4,6,10H,1H3.
What are the key properties of methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate has a molecular weight of 184.15 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate is sourced from PubChem (CID 139245274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).