(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid

C20H34O5 — CID 67903546

IUPAC(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid
SMILESCCCCCCOC[C@@H]1C(C/C=C\CO[C@H](C)C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-3-4-5-7-12-23-14-17-16(18-10-11-19(17)25-18)9-6-8-13-24-15(2)20(21)22/h6,8,15-19H,3-5,7,9-14H2,1-2H3,(H,21,22)/b8-6-/t15-,16?,17-,18+,19-/m1/s1
InChIKeyCTJMXESVXASTFZ-FROOVFFWSA-N
MW354.49 g/mol
LogP3.81
Rot. Bonds13

About (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid

(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid (PubChem CID 67903546) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid
PubChem CID67903546
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid
SMILESCCCCCCOC[C@@H]1C(C/C=C\CO[C@H](C)C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-3-4-5-7-12-23-14-17-16(18-10-11-19(17)25-18)9-6-8-13-24-15(2)20(21)22/h6,8,15-19H,3-5,7,9-14H2,1-2H3,(H,21,22)/b8-6-/t15-,16?,17-,18+,19-/m1/s1
InChIKeyCTJMXESVXASTFZ-FROOVFFWSA-N
XLogP3.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid?
The IUPAC name of (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid (CID 67903546) is (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid is CCCCCCOC[C@@H]1C(C/C=C\CO[C@H](C)C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid?
The InChIKey is CTJMXESVXASTFZ-FROOVFFWSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-4-5-7-12-23-14-17-16(18-10-11-19(17)25-18)9-6-8-13-24-15(2)20(21)22/h6,8,15-19H,3-5,7,9-14H2,1-2H3,(H,21,22)/b8-6-/t15-,16?,17-,18+,19-/m1/s1.
What are the key properties of (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid?
(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid is sourced from PubChem (CID 67903546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).