ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

C21H22O6 — CID 99801475

IUPACethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H22O6/c1-4-26-21(23)20-17(13-8-15(24-2)12-16(9-13)25-3)10-14(11-18(20)22)19-6-5-7-27-19/h5-9,11-12,17,20H,4,10H2,1-3H3/t17-,20-/m0/s1
InChIKeyZHORSRSJWUTTPD-PXNSSMCTSA-N
MW370.40 g/mol
LogP3.62
Rot. Bonds6

About ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 99801475) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID99801475
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Nameethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H22O6/c1-4-26-21(23)20-17(13-8-15(24-2)12-16(9-13)25-3)10-14(11-18(20)22)19-6-5-7-27-19/h5-9,11-12,17,20H,4,10H2,1-3H3/t17-,20-/m0/s1
InChIKeyZHORSRSJWUTTPD-PXNSSMCTSA-N
XLogP3.62
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3250968
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471
ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 1045263
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl 6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4215211
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl 6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86820216
ethyl (1R,6S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798625
ethyl (1S,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (CID 99801475) is ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ZHORSRSJWUTTPD-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H22O6/c1-4-26-21(23)20-17(13-8-15(24-2)12-16(9-13)25-3)10-14(11-18(20)22)19-6-5-7-27-19/h5-9,11-12,17,20H,4,10H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99801475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).