diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate

C22H32O8 — CID 46919629

IUPACdiethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate
SMILESCC/C=C\CC[C@H]1[C@H](C(=O)OCC)C(=O)[C@@H](C(C(=O)OCC)C(=O)OCC)[C@@H]1C=O
InChIInChI=1S/C22H32O8/c1-5-9-10-11-12-14-15(13-23)16(19(24)17(14)20(25)28-6-2)18(21(26)29-7-3)22(27)30-8-4/h9-10,13-18H,5-8,11-12H2,1-4H3/b10-9-/t14-,15-,16-,17+/m1/s1
InChIKeyMHYHXZNWSPNLDT-VOZWJMJSSA-N
MW424.49 g/mol
LogP2.28
Rot. Bonds12

About diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate

diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate (PubChem CID 46919629) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate
PubChem CID46919629
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Namediethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate
SMILESCC/C=C\CC[C@H]1[C@H](C(=O)OCC)C(=O)[C@@H](C(C(=O)OCC)C(=O)OCC)[C@@H]1C=O
InChIInChI=1S/C22H32O8/c1-5-9-10-11-12-14-15(13-23)16(19(24)17(14)20(25)28-6-2)18(21(26)29-7-3)22(27)30-8-4/h9-10,13-18H,5-8,11-12H2,1-4H3/b10-9-/t14-,15-,16-,17+/m1/s1
InChIKeyMHYHXZNWSPNLDT-VOZWJMJSSA-N
XLogP2.28
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
CID 102324385
ethyl 2-propyloct-5-enoate
CID 140550038
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
CID 59187767
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate (CID 46919629) is diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate is CC/C=C\CC[C@H]1[C@H](C(=O)OCC)C(=O)[C@@H](C(C(=O)OCC)C(=O)OCC)[C@@H]1C=O.
What is the InChIKey of diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate?
The InChIKey is MHYHXZNWSPNLDT-VOZWJMJSSA-N. The full InChI is InChI=1S/C22H32O8/c1-5-9-10-11-12-14-15(13-23)16(19(24)17(14)20(25)28-6-2)18(21(26)29-7-3)22(27)30-8-4/h9-10,13-18H,5-8,11-12H2,1-4H3/b10-9-/t14-,15-,16-,17+/m1/s1.
What are the key properties of diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate?
diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate has a molecular weight of 424.49 g/mol, XLogP of 2.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate is sourced from PubChem (CID 46919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).