CID 139245273

C8H7O5 — CID 139245273

IUPAC—
SMILESCOC(=O)C1=CC=CC2OC12O[O]
InChIInChI=1S/C8H7O5/c1-11-7(9)5-3-2-4-6-8(5,12-6)13-10/h2-4,6H,1H3
InChIKeyBDVDDWFJNDRPRG-UHFFFAOYSA-N
MW183.14 g/mol
LogP0.11
Rot. Bonds2

About CID 139245273

CID 139245273 (PubChem CID 139245273) has the molecular formula C8H7O5 and a molecular weight of 183.14 g/mol.

Molecular Properties

Compound NameCID 139245273
PubChem CID139245273
Molecular FormulaC8H7O5
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name—
SMILESCOC(=O)C1=CC=CC2OC12O[O]
InChIInChI=1S/C8H7O5/c1-11-7(9)5-3-2-4-6-8(5,12-6)13-10/h2-4,6H,1H3
InChIKeyBDVDDWFJNDRPRG-UHFFFAOYSA-N
XLogP0.11
TPSA67.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze CID 139245273 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
Methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 139245274
Methyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 539565
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-, methyl ester, trans-
CID 22213049
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, 1,1-dimethylethyl ester, trans-
CID 91692966
[2-Methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 162843978
Methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 58798894

Frequently Asked Questions

What is the IUPAC name of CID 139245273?
The IUPAC name of CID 139245273 (CID 139245273) is not available.
What is the SMILES notation for CID 139245273?
The canonical SMILES for CID 139245273 is COC(=O)C1=CC=CC2OC12O[O].
What is the InChIKey of CID 139245273?
The InChIKey is BDVDDWFJNDRPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O5/c1-11-7(9)5-3-2-4-6-8(5,12-6)13-10/h2-4,6H,1H3.
What are the key properties of CID 139245273?
CID 139245273 has a molecular weight of 183.14 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139245273 is sourced from PubChem (CID 139245273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).