2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid

C20H32O5 — CID 18597558

IUPAC2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCC[C@H]1[C@@H](/C=C/C(O)CC2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H32O5/c21-15(12-14-4-2-1-3-5-14)6-7-16-17(10-11-24-13-20(22)23)19-9-8-18(16)25-19/h6-7,14-19,21H,1-5,8-13H2,(H,22,23)/b7-6+/t15?,16-,17+,18-,19+/m1/s1
InChIKeyDLDYKQYGVPWWGR-XLFFCMRVSA-N
MW352.47 g/mol
LogP3.16
Rot. Bonds9

About 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid

2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid (PubChem CID 18597558) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid
PubChem CID18597558
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCC[C@H]1[C@@H](/C=C/C(O)CC2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H32O5/c21-15(12-14-4-2-1-3-5-14)6-7-16-17(10-11-24-13-20(22)23)19-9-8-18(16)25-19/h6-7,14-19,21H,1-5,8-13H2,(H,22,23)/b7-6+/t15?,16-,17+,18-,19+/m1/s1
InChIKeyDLDYKQYGVPWWGR-XLFFCMRVSA-N
XLogP3.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid (CID 18597558) is 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid is O=C(O)COCC[C@H]1[C@@H](/C=C/C(O)CC2CCCCC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid?
The InChIKey is DLDYKQYGVPWWGR-XLFFCMRVSA-N. The full InChI is InChI=1S/C20H32O5/c21-15(12-14-4-2-1-3-5-14)6-7-16-17(10-11-24-13-20(22)23)19-9-8-18(16)25-19/h6-7,14-19,21H,1-5,8-13H2,(H,22,23)/b7-6+/t15?,16-,17+,18-,19+/m1/s1.
What are the key properties of 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid?
2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid has a molecular weight of 352.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 18597558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).