(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid

C22H28O5 — CID 10809298

IUPAC(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CC1=CC[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C22H28O5/c23-18(16-27-19-9-5-3-6-10-19)13-14-20-17(12-15-21(20)24)8-4-1-2-7-11-22(25)26/h1,3-6,9-10,12-14,18,20-21,23-24H,2,7-8,11,15-16H2,(H,25,26)/b4-1-,14-13+/t18-,20-,21+/m1/s1
InChIKeyJNSHSGKZWKTRBV-KHFLGSKTSA-N
MW372.46 g/mol
LogP3.49
Rot. Bonds11

About (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid

(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid (PubChem CID 10809298) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
PubChem CID10809298
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CC1=CC[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C22H28O5/c23-18(16-27-19-9-5-3-6-10-19)13-14-20-17(12-15-21(20)24)8-4-1-2-7-11-22(25)26/h1,3-6,9-10,12-14,18,20-21,23-24H,2,7-8,11,15-16H2,(H,25,26)/b4-1-,14-13+/t18-,20-,21+/m1/s1
InChIKeyJNSHSGKZWKTRBV-KHFLGSKTSA-N
XLogP3.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332
N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 146900881
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70549987
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid (CID 10809298) is (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\CC1=CC[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1.
What is the InChIKey of (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is JNSHSGKZWKTRBV-KHFLGSKTSA-N. The full InChI is InChI=1S/C22H28O5/c23-18(16-27-19-9-5-3-6-10-19)13-14-20-17(12-15-21(20)24)8-4-1-2-7-11-22(25)26/h1,3-6,9-10,12-14,18,20-21,23-24H,2,7-8,11,15-16H2,(H,25,26)/b4-1-,14-13+/t18-,20-,21+/m1/s1.
What are the key properties of (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid?
(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 372.46 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 10809298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).