ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate

C22H38O5 — CID 101213975

IUPACethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate
SMILESCCCCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@H](CCCC(=O)OCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-5-6-7-8-9-11-17(23)14-15-19-18(20(24)16-21(19)25)12-10-13-22(26)27-4-2/h8-9,14-15,17-21,23-25H,3-7,10-13,16H2,1-2H3/b9-8-,15-14+/t17-,18+,19-,20-,21+/m1/s1
InChIKeyAVGWCDAWFILZSF-DTJMWAHMSA-N
MW382.54 g/mol
LogP3.52
Rot. Bonds13

About ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate

ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate (PubChem CID 101213975) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate
PubChem CID101213975
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Nameethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate
SMILESCCCCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@H](CCCC(=O)OCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-5-6-7-8-9-11-17(23)14-15-19-18(20(24)16-21(19)25)12-10-13-22(26)27-4-2/h8-9,14-15,17-21,23-25H,3-7,10-13,16H2,1-2H3/b9-8-,15-14+/t17-,18+,19-,20-,21+/m1/s1
InChIKeyAVGWCDAWFILZSF-DTJMWAHMSA-N
XLogP3.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8R,9E)-10-[(1R,2S,3S,5R)-3,5-dihydroxy-2-pentylcyclopentyl]-8-hydroxydeca-5,9-dienoic acid
CID 10546074
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate
CID 156967130
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002782
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002783
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156967441
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 156969310
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
CID 156963876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate?
The IUPAC name of ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate (CID 101213975) is ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate.
What is the SMILES notation for ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate?
The canonical SMILES for ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate is CCCCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@H](CCCC(=O)OCC)[C@H](O)C[C@@H]1O.
What is the InChIKey of ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate?
The InChIKey is AVGWCDAWFILZSF-DTJMWAHMSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-5-6-7-8-9-11-17(23)14-15-19-18(20(24)16-21(19)25)12-10-13-22(26)27-4-2/h8-9,14-15,17-21,23-25H,3-7,10-13,16H2,1-2H3/b9-8-,15-14+/t17-,18+,19-,20-,21+/m1/s1.
What are the key properties of ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate?
ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate has a molecular weight of 382.54 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate is sourced from PubChem (CID 101213975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).