2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

C21H27FO5 — CID 57178167

IUPAC2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC1C[C@H]2C[C@@H](O)[C@H](C=CC(O)c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C21H27FO5/c22-16-3-1-14(2-4-16)19(23)6-5-17-18-10-13(7-8-27-12-21(25)26)9-15(18)11-20(17)24/h1-6,13,15,17-20,23-24H,7-12H2,(H,25,26)/t13?,15-,17+,18+,19?,20+/m0/s1
InChIKeyAUHBUVAQBFDWED-OKGVGOLBSA-N
MW378.44 g/mol
LogP2.93
Rot. Bonds8

About 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 57178167) has the molecular formula C21H27FO5 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID57178167
Molecular FormulaC21H27FO5
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC1C[C@H]2C[C@@H](O)[C@H](C=CC(O)c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C21H27FO5/c22-16-3-1-14(2-4-16)19(23)6-5-17-18-10-13(7-8-27-12-21(25)26)9-15(18)11-20(17)24/h1-6,13,15,17-20,23-24H,7-12H2,(H,25,26)/t13?,15-,17+,18+,19?,20+/m0/s1
InChIKeyAUHBUVAQBFDWED-OKGVGOLBSA-N
XLogP2.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
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-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 57178167) is 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is O=C(O)COCCC1C[C@H]2C[C@@H](O)[C@H](C=CC(O)c3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is AUHBUVAQBFDWED-OKGVGOLBSA-N. The full InChI is InChI=1S/C21H27FO5/c22-16-3-1-14(2-4-16)19(23)6-5-17-18-10-13(7-8-27-12-21(25)26)9-15(18)11-20(17)24/h1-6,13,15,17-20,23-24H,7-12H2,(H,25,26)/t13?,15-,17+,18+,19?,20+/m0/s1.
What are the key properties of 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 378.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 57178167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).