7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid

C21H34O5 — CID 90740452

IUPAC7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@@H](O)[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H34O5/c1-15-14-20(24)19(13-12-17(23)9-7-8-16(2)22)18(15)10-5-3-4-6-11-21(25)26/h3,5,12-13,16-20,22-24H,1,4,6-11,14H2,2H3,(H,25,26)/t16-,17+,18+,19-,20-/m1/s1
InChIKeyRYUMIYCNSLGMIE-LCWAXJCOSA-N
MW366.50 g/mol
LogP3.21
Rot. Bonds12

About 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid (PubChem CID 90740452) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
PubChem CID90740452
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@@H](O)[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H34O5/c1-15-14-20(24)19(13-12-17(23)9-7-8-16(2)22)18(15)10-5-3-4-6-11-21(25)26/h3,5,12-13,16-20,22-24H,1,4,6-11,14H2,2H3,(H,25,26)/t16-,17+,18+,19-,20-/m1/s1
InChIKeyRYUMIYCNSLGMIE-LCWAXJCOSA-N
XLogP3.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.21
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

(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 35021868
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 10066492
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid (CID 90740452) is 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid is C=C1C[C@@H](O)[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The InChIKey is RYUMIYCNSLGMIE-LCWAXJCOSA-N. The full InChI is InChI=1S/C21H34O5/c1-15-14-20(24)19(13-12-17(23)9-7-8-16(2)22)18(15)10-5-3-4-6-11-21(25)26/h3,5,12-13,16-20,22-24H,1,4,6-11,14H2,2H3,(H,25,26)/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90740452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).