[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol

C23H27NO5S — CID 23746698

IUPAC[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H27NO5S/c1-2-5-17-15-30(26,27)22-14-28-21(23(17)22)10-7-16(20-6-3-4-11-24-20)12-18-8-9-19(13-25)29-18/h3-4,6,8-9,11-12,21-22,25H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1
InChIKeySJESRLKDGIKCOY-UUOUJJQOSA-N
MW429.54 g/mol
LogP3.78
Rot. Bonds8

About [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol

[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23746698) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
PubChem CID23746698
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H27NO5S/c1-2-5-17-15-30(26,27)22-14-28-21(23(17)22)10-7-16(20-6-3-4-11-24-20)12-18-8-9-19(13-25)29-18/h3-4,6,8-9,11-12,21-22,25H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1
InChIKeySJESRLKDGIKCOY-UUOUJJQOSA-N
XLogP3.78
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The IUPAC name of [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (CID 23746698) is [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is CCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is SJESRLKDGIKCOY-UUOUJJQOSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-2-5-17-15-30(26,27)22-14-28-21(23(17)22)10-7-16(20-6-3-4-11-24-20)12-18-8-9-19(13-25)29-18/h3-4,6,8-9,11-12,21-22,25H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1.
What are the key properties of [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol has a molecular weight of 429.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is sourced from PubChem (CID 23746698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).