(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C15H22O4 — CID 70590322

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2=O
InChIInChI=1S/C15H22O4/c16-9-13-10(11-7-8-12(13)15(11)19)5-3-1-2-4-6-14(17)18/h1,3,10-13,16H,2,4-9H2,(H,17,18)/b3-1-/t10-,11+,12-,13-/m1/s1
InChIKeyPCCGXKOEADLNNG-AIDADBPNSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds7

About (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70590322) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70590322
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2=O
InChIInChI=1S/C15H22O4/c16-9-13-10(11-7-8-12(13)15(11)19)5-3-1-2-4-6-14(17)18/h1,3,10-13,16H,2,4-9H2,(H,17,18)/b3-1-/t10-,11+,12-,13-/m1/s1
InChIKeyPCCGXKOEADLNNG-AIDADBPNSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,4S)-3-formyl-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88671862
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57088807
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 71386748
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411400
(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54300020
(Z)-7-[(1R,2R,3S,4S)-3-(4-hydroxybutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353006
7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54017741

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70590322) is (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2=O.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is PCCGXKOEADLNNG-AIDADBPNSA-N. The full InChI is InChI=1S/C15H22O4/c16-9-13-10(11-7-8-12(13)15(11)19)5-3-1-2-4-6-14(17)18/h1,3,10-13,16H,2,4-9H2,(H,17,18)/b3-1-/t10-,11+,12-,13-/m1/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70590322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).