5-hydroxypentyl 5-[(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-bromopentanoate

C25H43BrO6 — CID 86737035

IUPAC5-hydroxypentyl 5-[(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-bromopentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(C(Br)CCCC(=O)OCCCCCO)O[C@H]2C[C@H]1O
InChIInChI=1S/C25H43BrO6/c1-2-3-5-9-18(28)12-13-19-20-16-24(32-23(20)17-22(19)29)21(26)10-8-11-25(30)31-15-7-4-6-14-27/h12-13,18-24,27-29H,2-11,14-17H2,1H3/b13-12+/t18-,19+,20+,21?,22+,23-,24?/m0/s1
InChIKeyARELPBWVGDZCGJ-ZOLKMMGDSA-N
MW519.52 g/mol
LogP4.28
Rot. Bonds16

About 5-hydroxypentyl 5-[(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-bromopentanoate

5-hydroxypentyl 5-[(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-bromopentanoate (PubChem CID 86737035) has the molecular formula C25H43BrO6 and a molecular weight of 519.52 g/mol. Its IUPAC name is 5-hydroxypentyl 5-[(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-bromopentanoate.

Molecular Properties

Compound Name5-hydroxypentyl 5-[(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-bromopentanoate
PubChem CID86737035
Molecular FormulaC25H43BrO6
Molecular Weight519.52 g/mol
Exact Mass518.22
IUPAC Name5-hydroxypentyl 5-[(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-bromopentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(C(Br)CCCC(=O)OCCCCCO)O[C@H]2C[C@H]1O
InChIInChI=1S/C25H43BrO6/c1-2-3-5-9-18(28)12-13-19-20-16-24(32-23(20)17-22(19)29)21(26)10-8-11-25(30)31-15-7-4-6-14-27/h12-13,18-24,27-29H,2-11,14-17H2,1H3/b13-12+/t18-,19+,20+,21?,22+,23-,24?/m0/s1
InChIKeyARELPBWVGDZCGJ-ZOLKMMGDSA-N
XLogP4.28
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-hydroxypentyl 5-[(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-bromopentanoate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70593061
(5S)-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-bromopentanoic acid
CID 153483902
(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 130470948
(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
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530690
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
2-hydroxyethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70528484
3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70575163
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
CID 156963876

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 5-[(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-bromopentanoate?
The IUPAC name of 5-hydroxypentyl 5-[(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-bromopentanoate (CID 86737035) is 5-hydroxypentyl 5-[(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-bromopentanoate.
What is the SMILES notation for 5-hydroxypentyl 5-[(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-bromopentanoate?
The canonical SMILES for 5-hydroxypentyl 5-[(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-bromopentanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(C(Br)CCCC(=O)OCCCCCO)O[C@H]2C[C@H]1O.
What is the InChIKey of 5-hydroxypentyl 5-[(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-bromopentanoate?
The InChIKey is ARELPBWVGDZCGJ-ZOLKMMGDSA-N. The full InChI is InChI=1S/C25H43BrO6/c1-2-3-5-9-18(28)12-13-19-20-16-24(32-23(20)17-22(19)29)21(26)10-8-11-25(30)31-15-7-4-6-14-27/h12-13,18-24,27-29H,2-11,14-17H2,1H3/b13-12+/t18-,19+,20+,21?,22+,23-,24?/m0/s1.
What are the key properties of 5-hydroxypentyl 5-[(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-bromopentanoate?
5-hydroxypentyl 5-[(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-bromopentanoate has a molecular weight of 519.52 g/mol, XLogP of 4.28, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 5-[(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-bromopentanoate is sourced from PubChem (CID 86737035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).