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

C13H20O4 — CID 54059124

IUPAC6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H20O4/c14-8-10-9(11-6-7-12(10)17-11)4-2-1-3-5-13(15)16/h1-2,9-12,14H,3-8H2,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyLYJXHGUQEKVVDF-WHOHXGKFSA-N
MW240.30 g/mol
LogP1.58
Rot. Bonds6

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

6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (PubChem CID 54059124) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
PubChem CID54059124
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H20O4/c14-8-10-9(11-6-7-12(10)17-11)4-2-1-3-5-13(15)16/h1-2,9-12,14H,3-8H2,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyLYJXHGUQEKVVDF-WHOHXGKFSA-N
XLogP1.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The IUPAC name of 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (CID 54059124) is 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is O=C(O)CCC=CC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The InChIKey is LYJXHGUQEKVVDF-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H20O4/c14-8-10-9(11-6-7-12(10)17-11)4-2-1-3-5-13(15)16/h1-2,9-12,14H,3-8H2,(H,15,16)/t9-,10+,11-,12+/m0/s1.
What are the key properties of 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is sourced from PubChem (CID 54059124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).