methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate

C14H22O4 — CID 11708639

IUPACmethyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate
SMILESCOC(=O)CC1C2C=CC1C(C)(CO)C2(C)CO
InChIInChI=1S/C14H22O4/c1-13(7-15)10-4-5-11(14(13,2)8-16)9(10)6-12(17)18-3/h4-5,9-11,15-16H,6-8H2,1-3H3
InChIKeyXRSBTUKAAIVIAL-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.98
Rot. Bonds4

About methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate

methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate (PubChem CID 11708639) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate
PubChem CID11708639
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate
SMILESCOC(=O)CC1C2C=CC1C(C)(CO)C2(C)CO
InChIInChI=1S/C14H22O4/c1-13(7-15)10-4-5-11(14(13,2)8-16)9(10)6-12(17)18-3/h4-5,9-11,15-16H,6-8H2,1-3H3
InChIKeyXRSBTUKAAIVIAL-UHFFFAOYSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate 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-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate?
The IUPAC name of methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate (CID 11708639) is methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate.
What is the SMILES notation for methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate?
The canonical SMILES for methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate is COC(=O)CC1C2C=CC1C(C)(CO)C2(C)CO.
What is the InChIKey of methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate?
The InChIKey is XRSBTUKAAIVIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-13(7-15)10-4-5-11(14(13,2)8-16)9(10)6-12(17)18-3/h4-5,9-11,15-16H,6-8H2,1-3H3.
What are the key properties of methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate?
methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate has a molecular weight of 254.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate is sourced from PubChem (CID 11708639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).