5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid

C23H38O5 — CID 22810252

IUPAC5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCC(C)=CCC(C)(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@H]12
InChIInChI=1S/C23H38O5/c1-15(2)11-12-23(3,4)21(25)10-9-17-18-13-16(7-5-6-8-22(26)27)28-20(18)14-19(17)24/h9-11,16-21,24-25H,5-8,12-14H2,1-4H3,(H,26,27)/b10-9+/t16-,17?,18+,19+,20-,21+/m0/s1
InChIKeyJBYPTEPLJVIGTK-MANBRSQQSA-N
MW394.55 g/mol
LogP4.09
Rot. Bonds10

About 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid

5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 22810252) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID22810252
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCC(C)=CCC(C)(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@H]12
InChIInChI=1S/C23H38O5/c1-15(2)11-12-23(3,4)21(25)10-9-17-18-13-16(7-5-6-8-22(26)27)28-20(18)14-19(17)24/h9-11,16-21,24-25H,5-8,12-14H2,1-4H3,(H,26,27)/b10-9+/t16-,17?,18+,19+,20-,21+/m0/s1
InChIKeyJBYPTEPLJVIGTK-MANBRSQQSA-N
XLogP4.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.09
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-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid with MolForge

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Related Compounds

5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810270
5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 57060919
5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide
CID 22810219
methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57063840
5-[(2S,3aR,4R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-3-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810203
(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57015712
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70531867
(2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 90882469
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
(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-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide
CID 57313963
methyl 5-[(2R,3aR,4R,5R,6aS)-5-acetyloxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57171276

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (CID 22810252) is 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is CC(C)=CCC(C)(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@H]12.
What is the InChIKey of 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is JBYPTEPLJVIGTK-MANBRSQQSA-N. The full InChI is InChI=1S/C23H38O5/c1-15(2)11-12-23(3,4)21(25)10-9-17-18-13-16(7-5-6-8-22(26)27)28-20(18)14-19(17)24/h9-11,16-21,24-25H,5-8,12-14H2,1-4H3,(H,26,27)/b10-9+/t16-,17?,18+,19+,20-,21+/m0/s1.
What are the key properties of 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid has a molecular weight of 394.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is sourced from PubChem (CID 22810252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).