(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol

C22H27NO7S — CID 23746671

IUPAC(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C22H27NO7S/c1-29-13-16-14-31(27,28)21(12-25)22(16)20(26)8-5-15(19-4-2-3-9-23-19)10-17-6-7-18(11-24)30-17/h2-4,6-7,9-10,20-21,24-26H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1
InChIKeyZRBWPNXNWCAVQJ-JHUWOBQZSA-N
MW449.53 g/mol
LogP1.58
Rot. Bonds10

About (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol

(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol (PubChem CID 23746671) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol
PubChem CID23746671
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C22H27NO7S/c1-29-13-16-14-31(27,28)21(12-25)22(16)20(26)8-5-15(19-4-2-3-9-23-19)10-17-6-7-18(11-24)30-17/h2-4,6-7,9-10,20-21,24-26H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1
InChIKeyZRBWPNXNWCAVQJ-JHUWOBQZSA-N
XLogP1.58
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The IUPAC name of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol (CID 23746671) is (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol.
What is the SMILES notation for (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The canonical SMILES for (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol is COCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The InChIKey is ZRBWPNXNWCAVQJ-JHUWOBQZSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-29-13-16-14-31(27,28)21(12-25)22(16)20(26)8-5-15(19-4-2-3-9-23-19)10-17-6-7-18(11-24)30-17/h2-4,6-7,9-10,20-21,24-26H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1.
What are the key properties of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol has a molecular weight of 449.53 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol is sourced from PubChem (CID 23746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).