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

C26H34O4 — CID 70510369

IUPAC2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(/C=C/C[C@H]2C3CC[C@H](O3)[C@H]2C=CC(O)C2CCCCC2)c1
InChIInChI=1S/C26H34O4/c27-23(20-9-2-1-3-10-20)13-12-22-21(24-14-15-25(22)30-24)11-5-7-18-6-4-8-19(16-18)17-26(28)29/h4-8,12-13,16,20-25,27H,1-3,9-11,14-15,17H2,(H,28,29)/b7-5+,13-12?/t21-,22+,23?,24?,25+/m1/s1
InChIKeyKNXRAAZUMNGHAB-CARZIBJYSA-N
MW410.55 g/mol
LogP5.01
Rot. Bonds8

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

2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid (PubChem CID 70510369) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid
PubChem CID70510369
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(/C=C/C[C@H]2C3CC[C@H](O3)[C@H]2C=CC(O)C2CCCCC2)c1
InChIInChI=1S/C26H34O4/c27-23(20-9-2-1-3-10-20)13-12-22-21(24-14-15-25(22)30-24)11-5-7-18-6-4-8-19(16-18)17-26(28)29/h4-8,12-13,16,20-25,27H,1-3,9-11,14-15,17H2,(H,28,29)/b7-5+,13-12?/t21-,22+,23?,24?,25+/m1/s1
InChIKeyKNXRAAZUMNGHAB-CARZIBJYSA-N
XLogP5.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.01
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 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid (CID 70510369) is 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid is O=C(O)Cc1cccc(/C=C/C[C@H]2C3CC[C@H](O3)[C@H]2C=CC(O)C2CCCCC2)c1.
What is the InChIKey of 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid?
The InChIKey is KNXRAAZUMNGHAB-CARZIBJYSA-N. The full InChI is InChI=1S/C26H34O4/c27-23(20-9-2-1-3-10-20)13-12-22-21(24-14-15-25(22)30-24)11-5-7-18-6-4-8-19(16-18)17-26(28)29/h4-8,12-13,16,20-25,27H,1-3,9-11,14-15,17H2,(H,28,29)/b7-5+,13-12?/t21-,22+,23?,24?,25+/m1/s1.
What are the key properties of 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid?
2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid has a molecular weight of 410.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 70510369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).