dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate

C19H22O6 — CID 7859466

IUPACdimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O6/c1-23-18(21)14-7-15(19(22)24-2)9-16(8-14)25-17(20)10-13-6-11-3-4-12(13)5-11/h7-9,11-13H,3-6,10H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyLNEDIQIGDNDBJW-RWMBFGLXSA-N
MW346.38 g/mol
LogP2.99
Rot. Bonds5

About dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate (PubChem CID 7859466) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate
PubChem CID7859466
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namedimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O6/c1-23-18(21)14-7-15(19(22)24-2)9-16(8-14)25-17(20)10-13-6-11-3-4-12(13)5-11/h7-9,11-13H,3-6,10H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyLNEDIQIGDNDBJW-RWMBFGLXSA-N
XLogP2.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate 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

[4-[4-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398578
[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 129376545
[4-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398577
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 7772878
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23992407
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556909
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923720
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558224
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate (CID 7859466) is dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is LNEDIQIGDNDBJW-RWMBFGLXSA-N. The full InChI is InChI=1S/C19H22O6/c1-23-18(21)14-7-15(19(22)24-2)9-16(8-14)25-17(20)10-13-6-11-3-4-12(13)5-11/h7-9,11-13H,3-6,10H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 7859466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).