2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde

C25H36O6S — CID 88796021

IUPAC2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@H]1[C@@H](C(=CCCc2cccs2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H36O6S/c26-13-12-19-20(27)17-22(31-24-11-2-4-15-29-24)25(19)21(30-23-10-1-3-14-28-23)9-5-7-18-8-6-16-32-18/h6,8-9,13,16,19-20,22-25,27H,1-5,7,10-12,14-15,17H2/t19-,20+,22-,23?,24?,25+/m1/s1
InChIKeyKPUBQAGOAWUUEB-UMHSHBIXSA-N
MW464.62 g/mol
LogP4.61
Rot. Bonds10

About 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde

2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde (PubChem CID 88796021) has the molecular formula C25H36O6S and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde
PubChem CID88796021
Molecular FormulaC25H36O6S
Molecular Weight464.62 g/mol
Exact Mass464.22
IUPAC Name2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@H]1[C@@H](C(=CCCc2cccs2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H36O6S/c26-13-12-19-20(27)17-22(31-24-11-2-4-15-29-24)25(19)21(30-23-10-1-3-14-28-23)9-5-7-18-8-6-16-32-18/h6,8-9,13,16,19-20,22-25,27H,1-5,7,10-12,14-15,17H2/t19-,20+,22-,23?,24?,25+/m1/s1
InChIKeyKPUBQAGOAWUUEB-UMHSHBIXSA-N
XLogP4.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde (CID 88796021) is 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde is O=CC[C@H]1[C@@H](C(=CCCc2cccs2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde?
The InChIKey is KPUBQAGOAWUUEB-UMHSHBIXSA-N. The full InChI is InChI=1S/C25H36O6S/c26-13-12-19-20(27)17-22(31-24-11-2-4-15-29-24)25(19)21(30-23-10-1-3-14-28-23)9-5-7-18-8-6-16-32-18/h6,8-9,13,16,19-20,22-25,27H,1-5,7,10-12,14-15,17H2/t19-,20+,22-,23?,24?,25+/m1/s1.
What are the key properties of 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde?
2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde has a molecular weight of 464.62 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbut-1-enyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 88796021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).