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

C26H38O6S — CID 88795949

IUPAC2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@H]1[C@H](C(=CCCCc2cccs2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C26H38O6S/c27-14-13-20-21(28)18-23(32-25-12-4-6-16-30-25)26(20)22(31-24-11-3-5-15-29-24)10-2-1-8-19-9-7-17-33-19/h7,9-10,14,17,20-21,23-26,28H,1-6,8,11-13,15-16,18H2/t20-,21-,23+,24?,25?,26-/m1/s1
InChIKeySDJSRTJOVORXKE-AZUAOVQGSA-N
MW478.65 g/mol
LogP5.00
Rot. Bonds11

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

2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde (PubChem CID 88795949) has the molecular formula C26H38O6S and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde
PubChem CID88795949
Molecular FormulaC26H38O6S
Molecular Weight478.65 g/mol
Exact Mass478.24
IUPAC Name2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@H]1[C@H](C(=CCCCc2cccs2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C26H38O6S/c27-14-13-20-21(28)18-23(32-25-12-4-6-16-30-25)26(20)22(31-24-11-3-5-15-29-24)10-2-1-8-19-9-7-17-33-19/h7,9-10,14,17,20-21,23-26,28H,1-6,8,11-13,15-16,18H2/t20-,21-,23+,24?,25?,26-/m1/s1
InChIKeySDJSRTJOVORXKE-AZUAOVQGSA-N
XLogP5.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 55.00
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde (CID 88795949) is 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde is O=CC[C@H]1[C@H](C(=CCCCc2cccs2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde?
The InChIKey is SDJSRTJOVORXKE-AZUAOVQGSA-N. The full InChI is InChI=1S/C26H38O6S/c27-14-13-20-21(28)18-23(32-25-12-4-6-16-30-25)26(20)22(31-24-11-3-5-15-29-24)10-2-1-8-19-9-7-17-33-19/h7,9-10,14,17,20-21,23-26,28H,1-6,8,11-13,15-16,18H2/t20-,21-,23+,24?,25?,26-/m1/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde?
2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde has a molecular weight of 478.65 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-5-thiophen-2-ylpent-1-enyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 88795949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).