(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C21H29ClO7 — CID 44564520

IUPAC(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H29ClO7/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17+,18+,19-,21-/m1/s1
InChIKeyHKIVGBPAUZBIOJ-DSZRGWOWSA-N
MW428.91 g/mol
LogP2.41
Rot. Bonds12

About (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 44564520) has the molecular formula C21H29ClO7 and a molecular weight of 428.91 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID44564520
Molecular FormulaC21H29ClO7
Molecular Weight428.91 g/mol
Exact Mass428.16
IUPAC Name(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H29ClO7/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17+,18+,19-,21-/m1/s1
InChIKeyHKIVGBPAUZBIOJ-DSZRGWOWSA-N
XLogP2.41
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 44564520) is (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is HKIVGBPAUZBIOJ-DSZRGWOWSA-N. The full InChI is InChI=1S/C21H29ClO7/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17+,18+,19-,21-/m1/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 428.91 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropoxy]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 44564520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).