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

C22H29F2O5- — CID 171318979

IUPAC5-[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
SMILESCCC#CCC(C)C(O)C=CC1C(O)CC2OC(=CCCCC(=O)[O-])C(F)(F)C21
InChIInChI=1S/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/p-1
InChIKeyPVHIRYQSPDZLLG-UHFFFAOYSA-M
MW411.47 g/mol
LogP2.18
Rot. Bonds8

About 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

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 (PubChem CID 171318979) has the molecular formula C22H29F2O5- and a molecular weight of 411.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID171318979
Molecular FormulaC22H29F2O5-
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name5-[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
SMILESCCC#CCC(C)C(O)C=CC1C(O)CC2OC(=CCCCC(=O)[O-])C(F)(F)C21
InChIInChI=1S/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/p-1
InChIKeyPVHIRYQSPDZLLG-UHFFFAOYSA-M
XLogP2.18
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(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
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-[(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
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442
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,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
CID 163997418
sodium (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70488574
[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid
CID 11475322
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604
(5Z)-5-[(3aR,4S,5S,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 99940742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC#CCC(C)C(O)C=CC1C(O)CC2OC(=CCCCC(=O)[O-])C(F)(F)C21.
What is the InChIKey of 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?
The InChIKey is PVHIRYQSPDZLLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 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?
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 has a molecular weight of 411.47 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).