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

C20H33ClO5 — CID 67018006

IUPAC7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESC[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C20H33ClO5/c1-14(22)7-6-8-15(23)11-12-17-16(18(21)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,22-24H,3,5-10,13H2,1H3,(H,25,26)/t14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyBXUHXMVABPDEHP-RWLNFDPSSA-N
MW388.93 g/mol
LogP3.26
Rot. Bonds12

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

7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67018006) has the molecular formula C20H33ClO5 and a molecular weight of 388.93 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67018006
Molecular FormulaC20H33ClO5
Molecular Weight388.93 g/mol
Exact Mass388.20
IUPAC Name7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESC[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C20H33ClO5/c1-14(22)7-6-8-15(23)11-12-17-16(18(21)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,22-24H,3,5-10,13H2,1H3,(H,25,26)/t14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyBXUHXMVABPDEHP-RWLNFDPSSA-N
XLogP3.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917
(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane
CID 143845902
bromomethane;(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid
CID 143845916
7-[(1R,2R,3R,5R)-2-[(8S)-3,8-dihydroxynon-1-enyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91362064
(E)-7-[6-[(E)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 134159941
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 67018006) is 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid is C[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is BXUHXMVABPDEHP-RWLNFDPSSA-N. The full InChI is InChI=1S/C20H33ClO5/c1-14(22)7-6-8-15(23)11-12-17-16(18(21)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,22-24H,3,5-10,13H2,1H3,(H,25,26)/t14-,15+,16-,17-,18-,19-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 388.93 g/mol, XLogP of 3.26, 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,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67018006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).