5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

C14H20O5 — CID 91228724

IUPAC5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESO=CC[C@@H]1[C@H]2CC(=CCCCC(=O)O)O[C@H]2C[C@H]1O
InChIInChI=1S/C14H20O5/c15-6-5-10-11-7-9(3-1-2-4-14(17)18)19-13(11)8-12(10)16/h3,6,10-13,16H,1-2,4-5,7-8H2,(H,17,18)/t10-,11-,12-,13+/m1/s1
InChIKeyCWFWMAIXHIVGFD-LPWJVIDDSA-N
MW268.31 g/mol
LogP1.50
Rot. Bonds6

About 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 91228724) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID91228724
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESO=CC[C@@H]1[C@H]2CC(=CCCCC(=O)O)O[C@H]2C[C@H]1O
InChIInChI=1S/C14H20O5/c15-6-5-10-11-7-9(3-1-2-4-14(17)18)19-13(11)8-12(10)16/h3,6,10-13,16H,1-2,4-5,7-8H2,(H,17,18)/t10-,11-,12-,13+/m1/s1
InChIKeyCWFWMAIXHIVGFD-LPWJVIDDSA-N
XLogP1.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
CID 11172501
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,4S)-4-hydroxyhept-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 44339746
Bacillariolide II
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Bacillariolide III
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Dihomo-prostaglandin I(2)
CID 6438828
13,14-Dehydroprostaglandin I2 methyl ester
CID 6443823
13,14-Dehydroprostaglandin I2
CID 6443867
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
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Dihomo-PGI2
CID 42607297
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940659
(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18600706
(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 54308328

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 91228724) is 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is O=CC[C@@H]1[C@H]2CC(=CCCCC(=O)O)O[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is CWFWMAIXHIVGFD-LPWJVIDDSA-N. The full InChI is InChI=1S/C14H20O5/c15-6-5-10-11-7-9(3-1-2-4-14(17)18)19-13(11)8-12(10)16/h3,6,10-13,16H,1-2,4-5,7-8H2,(H,17,18)/t10-,11-,12-,13+/m1/s1.
What are the key properties of 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 91228724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).