(5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C21H33FO4 — CID 70587340

IUPAC(5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(F)C(O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C21H33FO4/c1-2-3-7-18(22)19(23)10-9-16-17-12-14(6-4-5-8-21(25)26)11-15(17)13-20(16)24/h6,9-10,15-20,23-24H,2-5,7-8,11-13H2,1H3,(H,25,26)/b10-9+,14-6+/t15-,16+,17-,18?,19?,20+/m0/s1
InChIKeyKTGBWGQNUOVWOW-QOAGIAKDSA-N
MW368.49 g/mol
LogP4.02
Rot. Bonds10

About (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 70587340) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID70587340
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(F)C(O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C21H33FO4/c1-2-3-7-18(22)19(23)10-9-16-17-12-14(6-4-5-8-21(25)26)11-15(17)13-20(16)24/h6,9-10,15-20,23-24H,2-5,7-8,11-13H2,1H3,(H,25,26)/b10-9+,14-6+/t15-,16+,17-,18?,19?,20+/m0/s1
InChIKeyKTGBWGQNUOVWOW-QOAGIAKDSA-N
XLogP4.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 70587340) is (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCC(F)C(O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is KTGBWGQNUOVWOW-QOAGIAKDSA-N. The full InChI is InChI=1S/C21H33FO4/c1-2-3-7-18(22)19(23)10-9-16-17-12-14(6-4-5-8-21(25)26)11-15(17)13-20(16)24/h6,9-10,15-20,23-24H,2-5,7-8,11-13H2,1H3,(H,25,26)/b10-9+,14-6+/t15-,16+,17-,18?,19?,20+/m0/s1.
What are the key properties of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
(5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 368.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3aS,4R,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 70587340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).