(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid

C21H30O7 — CID 44564519

IUPAC(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H30O7/c22-15(13-27-16-8-4-3-5-9-16)14-28-21-17(18(23)12-19(21)24)10-6-1-2-7-11-20(25)26/h1,3-6,8-9,15,17-19,21-24H,2,7,10-14H2,(H,25,26)/b6-1-/t15-,17+,18+,19-,21-/m1/s1
InChIKeyHYMKBRFXEHNVOK-XKRIOCRBSA-N
MW394.46 g/mol
LogP1.75
Rot. Bonds12

About (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid (PubChem CID 44564519) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid
PubChem CID44564519
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H30O7/c22-15(13-27-16-8-4-3-5-9-16)14-28-21-17(18(23)12-19(21)24)10-6-1-2-7-11-20(25)26/h1,3-6,8-9,15,17-19,21-24H,2,7,10-14H2,(H,25,26)/b6-1-/t15-,17+,18+,19-,21-/m1/s1
InChIKeyHYMKBRFXEHNVOK-XKRIOCRBSA-N
XLogP1.75
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.75
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)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid (CID 44564519) is (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid?
The InChIKey is HYMKBRFXEHNVOK-XKRIOCRBSA-N. The full InChI is InChI=1S/C21H30O7/c22-15(13-27-16-8-4-3-5-9-16)14-28-21-17(18(23)12-19(21)24)10-6-1-2-7-11-20(25)26/h1,3-6,8-9,15,17-19,21-24H,2,7,10-14H2,(H,25,26)/b6-1-/t15-,17+,18+,19-,21-/m1/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid has a molecular weight of 394.46 g/mol, XLogP of 1.75, 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)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 44564519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).