3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one

C18H16O4S — CID 118711652

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
SMILESCc1ccc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)s1
InChIInChI=1S/C18H16O4S/c1-11-7-8-15(23-11)16(12-5-3-2-4-6-12)18-17(21)14(20)9-13(10-19)22-18/h2-9,16,19,21H,10H2,1H3
InChIKeySPCLYUXHKWAUSH-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.39
Rot. Bonds4

About 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one (PubChem CID 118711652) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
PubChem CID118711652
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
SMILESCc1ccc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)s1
InChIInChI=1S/C18H16O4S/c1-11-7-8-15(23-11)16(12-5-3-2-4-6-12)18-17(21)14(20)9-13(10-19)22-18/h2-9,16,19,21H,10H2,1H3
InChIKeySPCLYUXHKWAUSH-UHFFFAOYSA-N
XLogP3.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one (CID 118711652) is 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one is Cc1ccc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)s1.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one?
The InChIKey is SPCLYUXHKWAUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-11-7-8-15(23-11)16(12-5-3-2-4-6-12)18-17(21)14(20)9-13(10-19)22-18/h2-9,16,19,21H,10H2,1H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one has a molecular weight of 328.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one is sourced from PubChem (CID 118711652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).