4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one

C22H28O4S — CID 54725875

IUPAC4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one
SMILESCCC(c1ccc(C)s1)c1c(O)cc(CC2(CC3CCOC3)CC2)oc1=O
InChIInChI=1S/C22H28O4S/c1-3-17(19-5-4-14(2)27-19)20-18(23)10-16(26-21(20)24)12-22(7-8-22)11-15-6-9-25-13-15/h4-5,10,15,17,23H,3,6-9,11-13H2,1-2H3
InChIKeyJMQVXALBSWGRQK-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.01
Rot. Bonds7

About 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one (PubChem CID 54725875) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one
PubChem CID54725875
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one
SMILESCCC(c1ccc(C)s1)c1c(O)cc(CC2(CC3CCOC3)CC2)oc1=O
InChIInChI=1S/C22H28O4S/c1-3-17(19-5-4-14(2)27-19)20-18(23)10-16(26-21(20)24)12-22(7-8-22)11-15-6-9-25-13-15/h4-5,10,15,17,23H,3,6-9,11-13H2,1-2H3
InChIKeyJMQVXALBSWGRQK-UHFFFAOYSA-N
XLogP5.01
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one (CID 54725875) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one is CCC(c1ccc(C)s1)c1c(O)cc(CC2(CC3CCOC3)CC2)oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one?
The InChIKey is JMQVXALBSWGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-3-17(19-5-4-14(2)27-19)20-18(23)10-16(26-21(20)24)12-22(7-8-22)11-15-6-9-25-13-15/h4-5,10,15,17,23H,3,6-9,11-13H2,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one?
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one has a molecular weight of 388.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(oxolan-3-ylmethyl)cyclopropyl]methyl]pyran-2-one is sourced from PubChem (CID 54725875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).