ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate

C18H22O5 — CID 91665568

IUPACethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C(c2ccc(OC)c3c2OCCO3)C1
InChIInChI=1S/C18H22O5/c1-3-21-18(19)13-6-4-5-12(11-13)14-7-8-15(20-2)17-16(14)22-9-10-23-17/h5,7-8,13H,3-4,6,9-11H2,1-2H3
InChIKeyZSKDGSDWXRUQRZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.21
Rot. Bonds4

About ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate

ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 91665568) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate
PubChem CID91665568
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C(c2ccc(OC)c3c2OCCO3)C1
InChIInChI=1S/C18H22O5/c1-3-21-18(19)13-6-4-5-12(11-13)14-7-8-15(20-2)17-16(14)22-9-10-23-17/h5,7-8,13H,3-4,6,9-11H2,1-2H3
InChIKeyZSKDGSDWXRUQRZ-UHFFFAOYSA-N
XLogP3.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate
CID 102350530
ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
CID 10269830
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-one
CID 155429603
ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 177244801
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 58990541
ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate
CID 162750829
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170903881
ethyl 1-(3-methoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 105064219
ethyl 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-4-carboxylate
CID 23960975
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate (CID 91665568) is ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=C(c2ccc(OC)c3c2OCCO3)C1.
What is the InChIKey of ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is ZSKDGSDWXRUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-21-18(19)13-6-4-5-12(11-13)14-7-8-15(20-2)17-16(14)22-9-10-23-17/h5,7-8,13H,3-4,6,9-11H2,1-2H3.
What are the key properties of ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate?
ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 91665568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).