ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C9H10O5 — CID 164578056

IUPACethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCOC(=O)C12C=CC(O)=C(O)C1O2
InChIInChI=1S/C9H10O5/c1-2-13-8(12)9-4-3-5(10)6(11)7(9)14-9/h3-4,7,10-11H,2H2,1H3
InChIKeyNCADCYZMQQTYGB-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.58
Rot. Bonds2

About ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 164578056) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID164578056
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCOC(=O)C12C=CC(O)=C(O)C1O2
InChIInChI=1S/C9H10O5/c1-2-13-8(12)9-4-3-5(10)6(11)7(9)14-9/h3-4,7,10-11H,2H2,1H3
InChIKeyNCADCYZMQQTYGB-UHFFFAOYSA-N
XLogP0.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Lanthanum gallate oxide
CID 129760267
1,2,3-Trimethoxyphthalic acid
CID 129820491
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 21477859
4-Ethoxy-2-methoxycyclohexa-1,5-diene-1,4-dicarboxylic acid;hydrochloride
CID 67314902
1,6-Dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67625782
Ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 67768611

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 164578056) is ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is CCOC(=O)C12C=CC(O)=C(O)C1O2.
What is the InChIKey of ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is NCADCYZMQQTYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-13-8(12)9-4-3-5(10)6(11)7(9)14-9/h3-4,7,10-11H,2H2,1H3.
What are the key properties of ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 198.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 164578056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).