5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde

C19H26O4S — CID 89030772

IUPAC5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCCC2=CC[C@@H](OC3CCCCO3)[C@@H]2CO)s1
InChIInChI=1S/C19H26O4S/c20-12-16-9-8-15(24-16)5-3-4-14-7-10-18(17(14)13-21)23-19-6-1-2-11-22-19/h7-9,12,17-19,21H,1-6,10-11,13H2/t17-,18-,19?/m1/s1
InChIKeySABFSVJSQKJZKX-PWCSWUJKSA-N
MW350.48 g/mol
LogP3.73
Rot. Bonds8

About 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde

5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde (PubChem CID 89030772) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde
PubChem CID89030772
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCCC2=CC[C@@H](OC3CCCCO3)[C@@H]2CO)s1
InChIInChI=1S/C19H26O4S/c20-12-16-9-8-15(24-16)5-3-4-14-7-10-18(17(14)13-21)23-19-6-1-2-11-22-19/h7-9,12,17-19,21H,1-6,10-11,13H2/t17-,18-,19?/m1/s1
InChIKeySABFSVJSQKJZKX-PWCSWUJKSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde (CID 89030772) is 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde is O=Cc1ccc(CCCC2=CC[C@@H](OC3CCCCO3)[C@@H]2CO)s1.
What is the InChIKey of 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde?
The InChIKey is SABFSVJSQKJZKX-PWCSWUJKSA-N. The full InChI is InChI=1S/C19H26O4S/c20-12-16-9-8-15(24-16)5-3-4-14-7-10-18(17(14)13-21)23-19-6-1-2-11-22-19/h7-9,12,17-19,21H,1-6,10-11,13H2/t17-,18-,19?/m1/s1.
What are the key properties of 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde?
5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde has a molecular weight of 350.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89030772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).