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

C22H30F2O5 — CID 67626826

IUPAC5-[(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
SMILESC=C[C@H](O)C(C)C(C#CCC)[C@@H]1[C@@H]2[C@H](C[C@H]1O)OC(=CCCCC(=O)O)C2(F)F
InChIInChI=1S/C22H30F2O5/c1-4-6-9-14(13(3)15(25)5-2)20-16(26)12-17-21(20)22(23,24)18(29-17)10-7-8-11-19(27)28/h5,10,13-17,20-21,25-26H,2,4,7-8,11-12H2,1,3H3,(H,27,28)/t13?,14?,15-,16+,17-,20-,21-/m0/s1
InChIKeyIUQJGGDPBBLUJQ-NIFBELHGSA-N
MW412.47 g/mol
LogP3.37
Rot. Bonds8

About 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

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 (PubChem CID 67626826) has the molecular formula C22H30F2O5 and a molecular weight of 412.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID67626826
Molecular FormulaC22H30F2O5
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name5-[(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
SMILESC=C[C@H](O)C(C)C(C#CCC)[C@@H]1[C@@H]2[C@H](C[C@H]1O)OC(=CCCCC(=O)O)C2(F)F
InChIInChI=1S/C22H30F2O5/c1-4-6-9-14(13(3)15(25)5-2)20-16(26)12-17-21(20)22(23,24)18(29-17)10-7-8-11-19(27)28/h5,10,13-17,20-21,25-26H,2,4,7-8,11-12H2,1,3H3,(H,27,28)/t13?,14?,15-,16+,17-,20-,21-/m0/s1
InChIKeyIUQJGGDPBBLUJQ-NIFBELHGSA-N
XLogP3.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.37
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'}, {'alert_name': 'triple_bond', '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
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
5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57099710
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70402688
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 15942844
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 90768168
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 56612419
sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173405959
5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid
CID 54176819
(5Z)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 6913570
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5283049
5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H](O)C(C)C(C#CCC)[C@@H]1[C@@H]2[C@H](C[C@H]1O)OC(=CCCCC(=O)O)C2(F)F.
What is the InChIKey of 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?
The InChIKey is IUQJGGDPBBLUJQ-NIFBELHGSA-N. The full InChI is InChI=1S/C22H30F2O5/c1-4-6-9-14(13(3)15(25)5-2)20-16(26)12-17-21(20)22(23,24)18(29-17)10-7-8-11-19(27)28/h5,10,13-17,20-21,25-26H,2,4,7-8,11-12H2,1,3H3,(H,27,28)/t13?,14?,15-,16+,17-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.47 g/mol, XLogP of 3.37, 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-methylnon-1-en-6-yn-5-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 67626826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).