5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid

C23H28F2O5 — CID 67625983

IUPAC5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCc1cccc(C[C@H](O)C=C[C@@H]2[C@@H]3[C@H](C[C@H]2O)OC(=CCCCC(=O)O)C3(F)F)c1
InChIInChI=1S/C23H28F2O5/c1-14-5-4-6-15(11-14)12-16(26)9-10-17-18(27)13-19-22(17)23(24,25)20(30-19)7-2-3-8-21(28)29/h4-7,9-11,16-19,22,26-27H,2-3,8,12-13H2,1H3,(H,28,29)/t16-,17+,18-,19+,22-/m1/s1
InChIKeyUGDZTWMNPNUMBU-GOYZHWMFSA-N
MW422.47 g/mol
LogP3.62
Rot. Bonds8

About 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid

5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 67625983) has the molecular formula C23H28F2O5 and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID67625983
Molecular FormulaC23H28F2O5
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCc1cccc(C[C@H](O)C=C[C@@H]2[C@@H]3[C@H](C[C@H]2O)OC(=CCCCC(=O)O)C3(F)F)c1
InChIInChI=1S/C23H28F2O5/c1-14-5-4-6-15(11-14)12-16(26)9-10-17-18(27)13-19-22(17)23(24,25)20(30-19)7-2-3-8-21(28)29/h4-7,9-11,16-19,22,26-27H,2-3,8,12-13H2,1H3,(H,28,29)/t16-,17+,18-,19+,22-/m1/s1
InChIKeyUGDZTWMNPNUMBU-GOYZHWMFSA-N
XLogP3.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.62
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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Related Compounds

5-[3,3-difluoro-5-hydroxy-4-(3-hydroxy-4-methylnon-1-en-6-ynyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
CID 171318979
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-methylnon-1-en-6-yn-5-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 67626826
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10410111
7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91099973
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 21038446
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-di(propan-2-yl)acetamide
CID 91238399

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid (CID 67625983) is 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is Cc1cccc(C[C@H](O)C=C[C@@H]2[C@@H]3[C@H](C[C@H]2O)OC(=CCCCC(=O)O)C3(F)F)c1.
What is the InChIKey of 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is UGDZTWMNPNUMBU-GOYZHWMFSA-N. The full InChI is InChI=1S/C23H28F2O5/c1-14-5-4-6-15(11-14)12-16(26)9-10-17-18(27)13-19-22(17)23(24,25)20(30-19)7-2-3-8-21(28)29/h4-7,9-11,16-19,22,26-27H,2-3,8,12-13H2,1H3,(H,28,29)/t16-,17+,18-,19+,22-/m1/s1.
What are the key properties of 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 422.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 67625983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).