3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one

C17H14O8S — CID 4638712

IUPAC3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2cccs2)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C17H14O8S/c18-6-8-4-10(20)14(22)16(24-8)13(12-2-1-3-26-12)17-15(23)11(21)5-9(7-19)25-17/h1-5,13,18-19,22-23H,6-7H2
InChIKeyNUAJPZWQFAHECE-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.23
Rot. Bonds5

About 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one

3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 4638712) has the molecular formula C17H14O8S and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID4638712
Molecular FormulaC17H14O8S
Molecular Weight378.36 g/mol
Exact Mass378.04
IUPAC Name3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2cccs2)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C17H14O8S/c18-6-8-4-10(20)14(22)16(24-8)13(12-2-1-3-26-12)17-15(23)11(21)5-9(7-19)25-17/h1-5,13,18-19,22-23H,6-7H2
InChIKeyNUAJPZWQFAHECE-UHFFFAOYSA-N
XLogP1.23
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one (CID 4638712) is 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(c2cccs2)c2oc(CO)cc(=O)c2O)c1O.
What is the InChIKey of 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is NUAJPZWQFAHECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8S/c18-6-8-4-10(20)14(22)16(24-8)13(12-2-1-3-26-12)17-15(23)11(21)5-9(7-19)25-17/h1-5,13,18-19,22-23H,6-7H2.
What are the key properties of 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one?
3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 378.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-thiophen-2-ylmethyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 4638712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).