ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate

C15H16O5 — CID 11460067

IUPACethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
SMILESC=C1CO[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)OCC
InChIInChI=1S/C15H16O5/c1-3-17-15(16)13-9(2)7-18-14(13)10-4-5-11-12(6-10)20-8-19-11/h4-6,13-14H,2-3,7-8H2,1H3/t13-,14+/m0/s1
InChIKeyTXUDDJQNPVLLHJ-UONOGXRCSA-N
MW276.29 g/mol
LogP2.22
Rot. Bonds3

About ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate

ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate (PubChem CID 11460067) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
PubChem CID11460067
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Nameethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
SMILESC=C1CO[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)OCC
InChIInChI=1S/C15H16O5/c1-3-17-15(16)13-9(2)7-18-14(13)10-4-5-11-12(6-10)20-8-19-11/h4-6,13-14H,2-3,7-8H2,1H3/t13-,14+/m0/s1
InChIKeyTXUDDJQNPVLLHJ-UONOGXRCSA-N
XLogP2.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate 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 (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
CID 71443761
diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate
CID 10502433
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
ethyl 4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4259395
diethyl 4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2967210

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate (CID 11460067) is ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate is C=C1CO[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate?
The InChIKey is TXUDDJQNPVLLHJ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-17-15(16)13-9(2)7-18-14(13)10-4-5-11-12(6-10)20-8-19-11/h4-6,13-14H,2-3,7-8H2,1H3/t13-,14+/m0/s1.
What are the key properties of ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate?
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate is sourced from PubChem (CID 11460067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).