methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C14H16O7 — CID 59217610

IUPACmethyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(CO)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C14H16O7/c1-5(4-15)12(16)20-10-6-3-7-9(8(6)13(17)19-2)14(18)21-11(7)10/h6-11,15H,1,3-4H2,2H3
InChIKeyHNIUQFPVRCRFFE-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.57
Rot. Bonds4

About methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59217610) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59217610
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(CO)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C14H16O7/c1-5(4-15)12(16)20-10-6-3-7-9(8(6)13(17)19-2)14(18)21-11(7)10/h6-11,15H,1,3-4H2,2H3
InChIKeyHNIUQFPVRCRFFE-UHFFFAOYSA-N
XLogP-0.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59217610) is methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(CO)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.
What is the InChIKey of methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is HNIUQFPVRCRFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-5(4-15)12(16)20-10-6-3-7-9(8(6)13(17)19-2)14(18)21-11(7)10/h6-11,15H,1,3-4H2,2H3.
What are the key properties of methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 296.28 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59217610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).