5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid

C18H26F2O6 — CID 57099710

IUPAC5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESO=C(O)CCCC=C1OC2CC(OC3CCCCO3)C(CO)C2C1(F)F
InChIInChI=1S/C18H26F2O6/c19-18(20)14(5-1-2-6-15(22)23)25-13-9-12(11(10-21)17(13)18)26-16-7-3-4-8-24-16/h5,11-13,16-17,21H,1-4,6-10H2,(H,22,23)
InChIKeyTWFXLCZBTCNZJL-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.70
Rot. Bonds7

About 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid

5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 57099710) has the molecular formula C18H26F2O6 and a molecular weight of 376.40 g/mol. Its IUPAC name is 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID57099710
Molecular FormulaC18H26F2O6
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESO=C(O)CCCC=C1OC2CC(OC3CCCCO3)C(CO)C2C1(F)F
InChIInChI=1S/C18H26F2O6/c19-18(20)14(5-1-2-6-15(22)23)25-13-9-12(11(10-21)17(13)18)26-16-7-3-4-8-24-16/h5,11-13,16-17,21H,1-4,6-10H2,(H,22,23)
InChIKeyTWFXLCZBTCNZJL-UHFFFAOYSA-N
XLogP2.70
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208486
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 139600983
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57264714
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57255292

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of 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) is 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is O=C(O)CCCC=C1OC2CC(OC3CCCCO3)C(CO)C2C1(F)F.
What is the InChIKey of 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is TWFXLCZBTCNZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O6/c19-18(20)14(5-1-2-6-15(22)23)25-13-9-12(11(10-21)17(13)18)26-16-7-3-4-8-24-16/h5,11-13,16-17,21H,1-4,6-10H2,(H,22,23).
What are the key properties of 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 376.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 57099710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).