[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate

C25H44O8 — CID 157005154

IUPAC[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@@H](CO)COC(C)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C25H44O8/c1-3-4-7-10-19(28)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-20(16-26)17-32-18(2)27/h13-14,19-24,26,28-30H,3-12,15-17H2,1-2H3/b14-13+/t19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyKYJGQXDHRCBHMY-ZXHCVCMNSA-N
MW472.62 g/mol
LogP2.65
Rot. Bonds17

About [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate (PubChem CID 157005154) has the molecular formula C25H44O8 and a molecular weight of 472.62 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
PubChem CID157005154
Molecular FormulaC25H44O8
Molecular Weight472.62 g/mol
Exact Mass472.30
IUPAC Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@@H](CO)COC(C)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C25H44O8/c1-3-4-7-10-19(28)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-20(16-26)17-32-18(2)27/h13-14,19-24,26,28-30H,3-12,15-17H2,1-2H3/b14-13+/t19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyKYJGQXDHRCBHMY-ZXHCVCMNSA-N
XLogP2.65
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate (CID 157005154) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@@H](CO)COC(C)=O)[C@@H](O)C[C@H]1O.
What is the InChIKey of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is KYJGQXDHRCBHMY-ZXHCVCMNSA-N. The full InChI is InChI=1S/C25H44O8/c1-3-4-7-10-19(28)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-20(16-26)17-32-18(2)27/h13-14,19-24,26,28-30H,3-12,15-17H2,1-2H3/b14-13+/t19-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 472.62 g/mol, XLogP of 2.65, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 157005154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).