3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid

C17H22O4 — CID 143028274

IUPAC3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid
SMILESCCCc1cc(O)c2c(c1OCCC(=O)O)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C17H22O4/c1-2-3-12-9-13(18)15-10-4-5-11(8-10)16(15)17(12)21-7-6-14(19)20/h9-11,18H,2-8H2,1H3,(H,19,20)/t10-,11+/m0/s1
InChIKeyYVHZMLGABJAKPH-WDEREUQCSA-N
MW290.36 g/mol
LogP3.56
Rot. Bonds6

About 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid

3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid (PubChem CID 143028274) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid
PubChem CID143028274
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid
SMILESCCCc1cc(O)c2c(c1OCCC(=O)O)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C17H22O4/c1-2-3-12-9-13(18)15-10-4-5-11(8-10)16(15)17(12)21-7-6-14(19)20/h9-11,18H,2-8H2,1H3,(H,19,20)/t10-,11+/m0/s1
InChIKeyYVHZMLGABJAKPH-WDEREUQCSA-N
XLogP3.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid?
The IUPAC name of 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid (CID 143028274) is 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid.
What is the SMILES notation for 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid?
The canonical SMILES for 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid is CCCc1cc(O)c2c(c1OCCC(=O)O)[C@@H]1CC[C@H]2C1.
What is the InChIKey of 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid?
The InChIKey is YVHZMLGABJAKPH-WDEREUQCSA-N. The full InChI is InChI=1S/C17H22O4/c1-2-3-12-9-13(18)15-10-4-5-11(8-10)16(15)17(12)21-7-6-14(19)20/h9-11,18H,2-8H2,1H3,(H,19,20)/t10-,11+/m0/s1.
What are the key properties of 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid?
3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,8S)-6-hydroxy-4-propyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]propanoic acid is sourced from PubChem (CID 143028274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).