diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate

C21H26O5 — CID 6712804

IUPACdiethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=CCC2c3ccccc3COCC21
InChIInChI=1S/C21H26O5/c1-3-25-20(22)19(21(23)26-4-2)17-11-7-10-16-15-9-6-5-8-14(15)12-24-13-18(16)17/h5-9,11,16-19H,3-4,10,12-13H2,1-2H3
InChIKeyHLVBAEFCAASWFV-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.24
Rot. Bonds5

About diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate

diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate (PubChem CID 6712804) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate
PubChem CID6712804
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namediethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=CCC2c3ccccc3COCC21
InChIInChI=1S/C21H26O5/c1-3-25-20(22)19(21(23)26-4-2)17-11-7-10-16-15-9-6-5-8-14(15)12-24-13-18(16)17/h5-9,11,16-19H,3-4,10,12-13H2,1-2H3
InChIKeyHLVBAEFCAASWFV-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate with MolForge

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Related Compounds

Propanedioic acid, 2-phenyl-, 1-(phenylmethyl) ester
CID 117278
1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester
CID 67113211
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
ethyl 3,4-dihydro-1H-2-benzopyran-1-acetate
CID 10822798
(1R,2S)-rel-1,2-Cyclohexanedicarboxylic acid, 1-butyl 2-(phenylmethyl) ester
CID 121360893
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
3-Hydroxy-7-[2-(2-methyl-butyryloxymethyl)-phenyl]-5-oxo-heptanoic acid
CID 44303177
2-(2-Formyloxymethyl-4-methyl-phenyl)-malonic acid
CID 44316297
Benzyl 2,5-dimethyltetradecanoate
CID 177381525
11-(15-butyl-13-ethyl-tetrahydro-12-oxo-2H-pyran-13-yl) propyl-2-methylbenzoate
CID 156581623

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate (CID 6712804) is diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C=CCC2c3ccccc3COCC21.
What is the InChIKey of diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate?
The InChIKey is HLVBAEFCAASWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-3-25-20(22)19(21(23)26-4-2)17-11-7-10-16-15-9-6-5-8-14(15)12-24-13-18(16)17/h5-9,11,16-19H,3-4,10,12-13H2,1-2H3.
What are the key properties of diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate?
diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate has a molecular weight of 358.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate is sourced from PubChem (CID 6712804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).