7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid

C23H40O5 — CID 57302471

IUPAC7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid
SMILESC=CC(O)(CC=C[C@@H]1[C@@H](CCCCC(O)CC(=O)O)CC[C@H]1O)CCCCC
InChIInChI=1S/C23H40O5/c1-3-5-8-15-23(28,4-2)16-9-12-20-18(13-14-21(20)25)10-6-7-11-19(24)17-22(26)27/h4,9,12,18-21,24-25,28H,2-3,5-8,10-11,13-17H2,1H3,(H,26,27)/t18-,19?,20+,21+,23?/m0/s1
InChIKeyOMNMQHDXHUUNRB-UJZPQSMSSA-N
MW396.57 g/mol
LogP4.21
Rot. Bonds15

About 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid

7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid (PubChem CID 57302471) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid
PubChem CID57302471
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid
SMILESC=CC(O)(CC=C[C@@H]1[C@@H](CCCCC(O)CC(=O)O)CC[C@H]1O)CCCCC
InChIInChI=1S/C23H40O5/c1-3-5-8-15-23(28,4-2)16-9-12-20-18(13-14-21(20)25)10-6-7-11-19(24)17-22(26)27/h4,9,12,18-21,24-25,28H,2-3,5-8,10-11,13-17H2,1H3,(H,26,27)/t18-,19?,20+,21+,23?/m0/s1
InChIKeyOMNMQHDXHUUNRB-UJZPQSMSSA-N
XLogP4.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.21
H-Bond Donors ≤ 54
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

7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid
CID 57177406
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
CID 57295914
3-hydroxyoctanoic acid
CID 159718411
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
CID 54370286
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate
CID 57000901

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid?
The IUPAC name of 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid (CID 57302471) is 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid?
The canonical SMILES for 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid is C=CC(O)(CC=C[C@@H]1[C@@H](CCCCC(O)CC(=O)O)CC[C@H]1O)CCCCC.
What is the InChIKey of 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid?
The InChIKey is OMNMQHDXHUUNRB-UJZPQSMSSA-N. The full InChI is InChI=1S/C23H40O5/c1-3-5-8-15-23(28,4-2)16-9-12-20-18(13-14-21(20)25)10-6-7-11-19(24)17-22(26)27/h4,9,12,18-21,24-25,28H,2-3,5-8,10-11,13-17H2,1H3,(H,26,27)/t18-,19?,20+,21+,23?/m0/s1.
What are the key properties of 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid?
7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.21, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid is sourced from PubChem (CID 57302471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).