[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate

C17H20O5S2 — CID 94871521

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
SMILESC[C@@H]1C[C@H](OC(=O)COc2ccc(C3SCCCS3)cc2)C(=O)O1
InChIInChI=1S/C17H20O5S2/c1-11-9-14(16(19)21-11)22-15(18)10-20-13-5-3-12(4-6-13)17-23-7-2-8-24-17/h3-6,11,14,17H,2,7-10H2,1H3/t11-,14+/m1/s1
InChIKeyBDNCJOVDIYTBQI-RISCZKNCSA-N
MW368.48 g/mol
LogP3.18
Rot. Bonds5

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate (PubChem CID 94871521) has the molecular formula C17H20O5S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
PubChem CID94871521
Molecular FormulaC17H20O5S2
Molecular Weight368.48 g/mol
Exact Mass368.08
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
SMILESC[C@@H]1C[C@H](OC(=O)COc2ccc(C3SCCCS3)cc2)C(=O)O1
InChIInChI=1S/C17H20O5S2/c1-11-9-14(16(19)21-11)22-15(18)10-20-13-5-3-12(4-6-13)17-23-7-2-8-24-17/h3-6,11,14,17H,2,7-10H2,1H3/t11-,14+/m1/s1
InChIKeyBDNCJOVDIYTBQI-RISCZKNCSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate (CID 94871521) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate is C[C@@H]1C[C@H](OC(=O)COc2ccc(C3SCCCS3)cc2)C(=O)O1.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The InChIKey is BDNCJOVDIYTBQI-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20O5S2/c1-11-9-14(16(19)21-11)22-15(18)10-20-13-5-3-12(4-6-13)17-23-7-2-8-24-17/h3-6,11,14,17H,2,7-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate has a molecular weight of 368.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate is sourced from PubChem (CID 94871521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).