(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C14H22O4 — CID 70352333

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H22O4/c15-9-11-10(12-7-8-13(11)18-12)5-3-1-2-4-6-14(16)17/h1,3,10-13,15H,2,4-9H2,(H,16,17)/b3-1-/t10-,11-,12-,13+/m1/s1
InChIKeySXGYQYRWGUZFFE-GFVSRJDJSA-N
MW254.33 g/mol
LogP1.97
Rot. Bonds7

About (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70352333) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70352333
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H22O4/c15-9-11-10(12-7-8-13(11)18-12)5-3-1-2-4-6-14(16)17/h1,3,10-13,15H,2,4-9H2,(H,16,17)/b3-1-/t10-,11-,12-,13+/m1/s1
InChIKeySXGYQYRWGUZFFE-GFVSRJDJSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.97
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-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
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
(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-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167
(Z)-7-[(1R,2S,3S,4S)-3-prop-2-enoxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469602
(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482108

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70352333) is (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](CO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is SXGYQYRWGUZFFE-GFVSRJDJSA-N. The full InChI is InChI=1S/C14H22O4/c15-9-11-10(12-7-8-13(11)18-12)5-3-1-2-4-6-14(16)17/h1,3,10-13,15H,2,4-9H2,(H,16,17)/b3-1-/t10-,11-,12-,13+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70352333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).