(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid

C14H20O4 — CID 88783149

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
SMILESO=C[C@H]1[C@@H](/C=C\CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H20O4/c15-9-11-10(12-7-8-13(11)18-12)5-3-1-2-4-6-14(16)17/h3,5,9-13H,1-2,4,6-8H2,(H,16,17)/b5-3-/t10-,11+,12-,13+/m1/s1
InChIKeyNGKSKWKCEUOWDF-QHYDCCEHSA-N
MW252.31 g/mol
LogP2.18
Rot. Bonds7

About (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid (PubChem CID 88783149) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
PubChem CID88783149
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
SMILESO=C[C@H]1[C@@H](/C=C\CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H20O4/c15-9-11-10(12-7-8-13(11)18-12)5-3-1-2-4-6-14(16)17/h3,5,9-13H,1-2,4,6-8H2,(H,16,17)/b5-3-/t10-,11+,12-,13+/m1/s1
InChIKeyNGKSKWKCEUOWDF-QHYDCCEHSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
CID 70352104
(E)-7-cyclopentylhept-6-enoic acid
CID 20506982
11-(oxan-4-yl)undec-10-enoic acid
CID 164916370
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-4-cyclopentyl-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70449413
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88676123
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
CID 56935884
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid (CID 88783149) is (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid is O=C[C@H]1[C@@H](/C=C\CCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
The InChIKey is NGKSKWKCEUOWDF-QHYDCCEHSA-N. The full InChI is InChI=1S/C14H20O4/c15-9-11-10(12-7-8-13(11)18-12)5-3-1-2-4-6-14(16)17/h3,5,9-13H,1-2,4,6-8H2,(H,16,17)/b5-3-/t10-,11+,12-,13+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid is sourced from PubChem (CID 88783149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).