[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H22O5 — CID 9406956

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(C)c1C
InChIInChI=1S/C21H22O5/c1-12-9-13(2)20(15(4)14(12)3)16(22)10-25-21(23)19-11-24-17-7-5-6-8-18(17)26-19/h5-9,19H,10-11H2,1-4H3/t19-/m1/s1
InChIKeyHMTVUOQRDRJEBY-LJQANCHMSA-N
MW354.40 g/mol
LogP3.49
Rot. Bonds4

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406956) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9406956
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(C)c1C
InChIInChI=1S/C21H22O5/c1-12-9-13(2)20(15(4)14(12)3)16(22)10-25-21(23)19-11-24-17-7-5-6-8-18(17)26-19/h5-9,19H,10-11H2,1-4H3/t19-/m1/s1
InChIKeyHMTVUOQRDRJEBY-LJQANCHMSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2444639
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4309357
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8023035
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861431
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406956) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1cc(C)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is HMTVUOQRDRJEBY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22O5/c1-12-9-13(2)20(15(4)14(12)3)16(22)10-25-21(23)19-11-24-17-7-5-6-8-18(17)26-19/h5-9,19H,10-11H2,1-4H3/t19-/m1/s1.
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).