7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid

C23H32O5 — CID 123430981

IUPAC7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1cccc(OCC(O)C=CC2CC[C@H](O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C23H32O5/c1-17-7-6-8-20(15-17)28-16-19(24)13-11-18-12-14-22(25)21(18)9-4-2-3-5-10-23(26)27/h2,4,6-8,11,13,15,18-19,21-22,24-25H,3,5,9-10,12,14,16H2,1H3,(H,26,27)/t18?,19?,21-,22+/m1/s1
InChIKeyYDTXHKAYILZRKR-FGGKUVOCSA-N
MW388.50 g/mol
LogP3.88
Rot. Bonds11

About 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 123430981) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID123430981
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1cccc(OCC(O)C=CC2CC[C@H](O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C23H32O5/c1-17-7-6-8-20(15-17)28-16-19(24)13-11-18-12-14-22(25)21(18)9-4-2-3-5-10-23(26)27/h2,4,6-8,11,13,15,18-19,21-22,24-25H,3,5,9-10,12,14,16H2,1H3,(H,26,27)/t18?,19?,21-,22+/m1/s1
InChIKeyYDTXHKAYILZRKR-FGGKUVOCSA-N
XLogP3.88
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.88
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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Related Compounds

(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
(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,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(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
4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
CID 18718299
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol
CID 59951921
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91175606
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid (CID 123430981) is 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid is Cc1cccc(OCC(O)C=CC2CC[C@H](O)[C@@H]2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is YDTXHKAYILZRKR-FGGKUVOCSA-N. The full InChI is InChI=1S/C23H32O5/c1-17-7-6-8-20(15-17)28-16-19(24)13-11-18-12-14-22(25)21(18)9-4-2-3-5-10-23(26)27/h2,4,6-8,11,13,15,18-19,21-22,24-25H,3,5,9-10,12,14,16H2,1H3,(H,26,27)/t18?,19?,21-,22+/m1/s1.
What are the key properties of 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 388.50 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 123430981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).