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

C22H38O5S — CID 70528484

IUPAC2-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
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)OCCO)S[C@@H]2C[C@H]1O
InChIInChI=1S/C22H38O5S/c1-2-3-4-7-16(24)10-11-18-19-14-17(28-21(19)15-20(18)25)8-5-6-9-22(26)27-13-12-23/h10-11,16-21,23-25H,2-9,12-15H2,1H3/b11-10+/t16-,17?,18+,19+,20+,21+/m0/s1
InChIKeyNOKXRSFNWTTXQI-PYARIROQSA-N
MW414.61 g/mol
LogP3.45
Rot. Bonds13

About 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

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 (PubChem CID 70528484) has the molecular formula C22H38O5S and a molecular weight of 414.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70528484
Molecular FormulaC22H38O5S
Molecular Weight414.61 g/mol
Exact Mass414.24
IUPAC Name2-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
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)OCCO)S[C@@H]2C[C@H]1O
InChIInChI=1S/C22H38O5S/c1-2-3-4-7-16(24)10-11-18-19-14-17(28-21(19)15-20(18)25)8-5-6-9-22(26)27-13-12-23/h10-11,16-21,23-25H,2-9,12-15H2,1H3/b11-10+/t16-,17?,18+,19+,20+,21+/m0/s1
InChIKeyNOKXRSFNWTTXQI-PYARIROQSA-N
XLogP3.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
CID 57212697
3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
[(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
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
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1-oxo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70526059
[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate
CID 157008270
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] 10-methyldodecanoate
CID 157005572
2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
CID 89085788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)OCCO)S[C@@H]2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is NOKXRSFNWTTXQI-PYARIROQSA-N. The full InChI is InChI=1S/C22H38O5S/c1-2-3-4-7-16(24)10-11-18-19-14-17(28-21(19)15-20(18)25)8-5-6-9-22(26)27-13-12-23/h10-11,16-21,23-25H,2-9,12-15H2,1H3/b11-10+/t16-,17?,18+,19+,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.61 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70528484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).