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

C14H22O4 — CID 18599399

IUPAC(E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCC[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/h4,6,10-13,15H,1-3,5,7-9H2,(H,16,17)/b6-4+/t10-,11+,12-,13+/m0/s1
InChIKeyDEWSXQXOOCGTRU-GZMMOURJSA-N
MW254.33 g/mol
LogP1.97
Rot. Bonds7

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

(E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid (PubChem CID 18599399) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
PubChem CID18599399
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCC[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/h4,6,10-13,15H,1-3,5,7-9H2,(H,16,17)/b6-4+/t10-,11+,12-,13+/m0/s1
InChIKeyDEWSXQXOOCGTRU-GZMMOURJSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The IUPAC name of (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid (CID 18599399) is (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid is O=C(O)/C=C/CCCC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The InChIKey is DEWSXQXOOCGTRU-GZMMOURJSA-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/h4,6,10-13,15H,1-3,5,7-9H2,(H,16,17)/b6-4+/t10-,11+,12-,13+/m0/s1.
What are the key properties of (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
(E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-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 (E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid is sourced from PubChem (CID 18599399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).