(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C25H41ClO6 — CID 68937871

IUPAC(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESC[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H41ClO6/c1-18(27)9-8-10-19(28)14-15-21-20(11-4-2-3-5-12-24(29)30)22(26)17-23(21)32-25-13-6-7-16-31-25/h2,4,14-15,18-23,25,27-28H,3,5-13,16-17H2,1H3,(H,29,30)/b4-2+,15-14+/t18-,19+,20-,21-,22-,23-,25?/m1/s1
InChIKeyFVXSFUXJOVTEOC-HEUINKTGSA-N
MW473.05 g/mol
LogP4.81
Rot. Bonds14

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

(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 68937871) has the molecular formula C25H41ClO6 and a molecular weight of 473.05 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID68937871
Molecular FormulaC25H41ClO6
Molecular Weight473.05 g/mol
Exact Mass472.26
IUPAC Name(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESC[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H41ClO6/c1-18(27)9-8-10-19(28)14-15-21-20(11-4-2-3-5-12-24(29)30)22(26)17-23(21)32-25-13-6-7-16-31-25/h2,4,14-15,18-23,25,27-28H,3,5-13,16-17H2,1H3,(H,29,30)/b4-2+,15-14+/t18-,19+,20-,21-,22-,23-,25?/m1/s1
InChIKeyFVXSFUXJOVTEOC-HEUINKTGSA-N
XLogP4.81
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.05
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68771117
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 56998868
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937628
(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
propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68928276
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
(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,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 68937871) is (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1.
What is the InChIKey of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is FVXSFUXJOVTEOC-HEUINKTGSA-N. The full InChI is InChI=1S/C25H41ClO6/c1-18(27)9-8-10-19(28)14-15-21-20(11-4-2-3-5-12-24(29)30)22(26)17-23(21)32-25-13-6-7-16-31-25/h2,4,14-15,18-23,25,27-28H,3,5-13,16-17H2,1H3,(H,29,30)/b4-2+,15-14+/t18-,19+,20-,21-,22-,23-,25?/m1/s1.
What are the key properties of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 473.05 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 68937871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).