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

C21H32O5 — CID 22810203

IUPAC5-[(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
SMILESCC#CCCC(C)(O)/C=C/[C@H]1C(O)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@@H]21
InChIInChI=1S/C21H32O5/c1-3-4-7-11-21(2,25)12-10-16-17-13-15(8-5-6-9-20(23)24)26-19(17)14-18(16)22/h10,12,15-19,22,25H,5-9,11,13-14H2,1-2H3,(H,23,24)/b12-10+/t15-,16+,17+,18?,19-,21?/m0/s1
InChIKeyIDSSEHDEIFDOJX-XTGJMCITSA-N
MW364.48 g/mol
LogP2.90
Rot. Bonds9

About 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

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 (PubChem CID 22810203) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID22810203
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name5-[(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
SMILESCC#CCCC(C)(O)/C=C/[C@H]1C(O)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@@H]21
InChIInChI=1S/C21H32O5/c1-3-4-7-11-21(2,25)12-10-16-17-13-15(8-5-6-9-20(23)24)26-19(17)14-18(16)22/h10,12,15-19,22,25H,5-9,11,13-14H2,1-2H3,(H,23,24)/b12-10+/t15-,16+,17+,18?,19-,21?/m0/s1
InChIKeyIDSSEHDEIFDOJX-XTGJMCITSA-N
XLogP2.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.90
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-[(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-[(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-[(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
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-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 22810204
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-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
(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
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
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
6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid
CID 172862803
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCCC(C)(O)/C=C/[C@H]1C(O)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is IDSSEHDEIFDOJX-XTGJMCITSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-7-11-21(2,25)12-10-16-17-13-15(8-5-6-9-20(23)24)26-19(17)14-18(16)22/h10,12,15-19,22,25H,5-9,11,13-14H2,1-2H3,(H,23,24)/b12-10+/t15-,16+,17+,18?,19-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 364.48 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22810203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).