ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate

C13H24O4S2 — CID 10712084

IUPACethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
SMILESCCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@@]1=O
InChIInChI=1S/C13H24O4S2/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16/h15H,4-10H2,1-3H3/t12-,13-,19+/m1/s1
InChIKeyZHGJFEAPQONLER-VPZZIHKRSA-N
MW308.46 g/mol
LogP2.07
Rot. Bonds6

About ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate

ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate (PubChem CID 10712084) has the molecular formula C13H24O4S2 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
PubChem CID10712084
Molecular FormulaC13H24O4S2
Molecular Weight308.46 g/mol
Exact Mass308.11
IUPAC Nameethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
SMILESCCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@@]1=O
InChIInChI=1S/C13H24O4S2/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16/h15H,4-10H2,1-3H3/t12-,13-,19+/m1/s1
InChIKeyZHGJFEAPQONLER-VPZZIHKRSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The IUPAC name of ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate (CID 10712084) is ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate.
What is the SMILES notation for ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The canonical SMILES for ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate is CCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@@]1=O.
What is the InChIKey of ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The InChIKey is ZHGJFEAPQONLER-VPZZIHKRSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16/h15H,4-10H2,1-3H3/t12-,13-,19+/m1/s1.
What are the key properties of ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate has a molecular weight of 308.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate is sourced from PubChem (CID 10712084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).