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

C18H27ClO5 — CID 87567584

IUPAC(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESO=C[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1
InChIInChI=1S/C18H27ClO5/c19-15-11-16(24-18-9-5-6-10-23-18)14(12-20)13(15)7-3-1-2-4-8-17(21)22/h1,3,12-16,18H,2,4-11H2,(H,21,22)/b3-1+/t13-,14-,15-,16-,18?/m1/s1
InChIKeyJVVMENXVFURGQY-YMZBBTKISA-N
MW358.86 g/mol
LogP3.54
Rot. Bonds9

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

(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 87567584) has the molecular formula C18H27ClO5 and a molecular weight of 358.86 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID87567584
Molecular FormulaC18H27ClO5
Molecular Weight358.86 g/mol
Exact Mass358.15
IUPAC Name(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESO=C[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1
InChIInChI=1S/C18H27ClO5/c19-15-11-16(24-18-9-5-6-10-23-18)14(12-20)13(15)7-3-1-2-4-8-17(21)22/h1,3,12-16,18H,2,4-11H2,(H,21,22)/b3-1+/t13-,14-,15-,16-,18?/m1/s1
InChIKeyJVVMENXVFURGQY-YMZBBTKISA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(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
(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
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,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,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 139626843
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
CID 86757020
CID 86757020
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57264714

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 87567584) is (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is O=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-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is JVVMENXVFURGQY-YMZBBTKISA-N. The full InChI is InChI=1S/C18H27ClO5/c19-15-11-16(24-18-9-5-6-10-23-18)14(12-20)13(15)7-3-1-2-4-8-17(21)22/h1,3,12-16,18H,2,4-11H2,(H,21,22)/b3-1+/t13-,14-,15-,16-,18?/m1/s1.
What are the key properties of (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 358.86 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 87567584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).