5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

C20H31FO5 — CID 57035511

IUPAC5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCCC(O)C=CC1C(O)CC2OC(=C(F)CCCC(=O)O)CC21
InChIInChI=1S/C20H31FO5/c1-2-3-4-6-13(22)9-10-14-15-11-19(26-18(15)12-17(14)23)16(21)7-5-8-20(24)25/h9-10,13-15,17-18,22-23H,2-8,11-12H2,1H3,(H,24,25)
InChIKeyVWKYUSWJEMDJTL-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.71
Rot. Bonds10

About 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 57035511) has the molecular formula C20H31FO5 and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID57035511
Molecular FormulaC20H31FO5
Molecular Weight370.46 g/mol
Exact Mass370.22
IUPAC Name5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCCC(O)C=CC1C(O)CC2OC(=C(F)CCCC(=O)O)CC21
InChIInChI=1S/C20H31FO5/c1-2-3-4-6-13(22)9-10-14-15-11-19(26-18(15)12-17(14)23)16(21)7-5-8-20(24)25/h9-10,13-15,17-18,22-23H,2-8,11-12H2,1H3,(H,24,25)
InChIKeyVWKYUSWJEMDJTL-UHFFFAOYSA-N
XLogP3.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.71
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'}

Analyze 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid with MolForge

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Related Compounds

(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
sodium (5Z)-5-[(3aR,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 23679085
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
(5R)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126613
5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid
CID 57050443
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622794
(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 153483902
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 57035511) is 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCCC(O)C=CC1C(O)CC2OC(=C(F)CCCC(=O)O)CC21.
What is the InChIKey of 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is VWKYUSWJEMDJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO5/c1-2-3-4-6-13(22)9-10-14-15-11-19(26-18(15)12-17(14)23)16(21)7-5-8-20(24)25/h9-10,13-15,17-18,22-23H,2-8,11-12H2,1H3,(H,24,25).
What are the key properties of 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 370.46 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 57035511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).