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

C22H25NO6S — CID 23775830

IUPAC[5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C22H25NO6S/c1-27-12-16-14-30(25,26)21-13-28-20(22(16)21)8-5-15(19-4-2-3-9-23-19)10-17-6-7-18(11-24)29-17/h2-4,6-7,9-10,20-21,24H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1
InChIKeyMVPLNTHRQAWROK-JHUWOBQZSA-N
MW431.51 g/mol
LogP2.63
Rot. Bonds8

About [5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23775830) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
PubChem CID23775830
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C22H25NO6S/c1-27-12-16-14-30(25,26)21-13-28-20(22(16)21)8-5-15(19-4-2-3-9-23-19)10-17-6-7-18(11-24)29-17/h2-4,6-7,9-10,20-21,24H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1
InChIKeyMVPLNTHRQAWROK-JHUWOBQZSA-N
XLogP2.63
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (CID 23775830) is [5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is COCC1=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)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is MVPLNTHRQAWROK-JHUWOBQZSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-27-12-16-14-30(25,26)21-13-28-20(22(16)21)8-5-15(19-4-2-3-9-23-19)10-17-6-7-18(11-24)29-17/h2-4,6-7,9-10,20-21,24H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1.
What are the key properties of [5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-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)-3-(methoxymethyl)-1,1-dioxo-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 431.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-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 23775830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).