(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one

C24H32O4S2 — CID 11676740

IUPAC(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
SMILESCCOC(C)O[C@H](C[C@@H]1CC=CC(=O)O1)CC1(/C=C/c2ccccc2)SCCCS1
InChIInChI=1S/C24H32O4S2/c1-3-26-19(2)27-22(17-21-11-7-12-23(25)28-21)18-24(29-15-8-16-30-24)14-13-20-9-5-4-6-10-20/h4-7,9-10,12-14,19,21-22H,3,8,11,15-18H2,1-2H3/b14-13+/t19?,21-,22+/m0/s1
InChIKeyLOQATHKQXLVINH-GQKVNQKWSA-N
MW448.65 g/mol
LogP5.69
Rot. Bonds10

About (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one

(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one (PubChem CID 11676740) has the molecular formula C24H32O4S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
PubChem CID11676740
Molecular FormulaC24H32O4S2
Molecular Weight448.65 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
SMILESCCOC(C)O[C@H](C[C@@H]1CC=CC(=O)O1)CC1(/C=C/c2ccccc2)SCCCS1
InChIInChI=1S/C24H32O4S2/c1-3-26-19(2)27-22(17-21-11-7-12-23(25)28-21)18-24(29-15-8-16-30-24)14-13-20-9-5-4-6-10-20/h4-7,9-10,12-14,19,21-22H,3,8,11,15-18H2,1-2H3/b14-13+/t19?,21-,22+/m0/s1
InChIKeyLOQATHKQXLVINH-GQKVNQKWSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one (CID 11676740) is (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one is CCOC(C)O[C@H](C[C@@H]1CC=CC(=O)O1)CC1(/C=C/c2ccccc2)SCCCS1.
What is the InChIKey of (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
The InChIKey is LOQATHKQXLVINH-GQKVNQKWSA-N. The full InChI is InChI=1S/C24H32O4S2/c1-3-26-19(2)27-22(17-21-11-7-12-23(25)28-21)18-24(29-15-8-16-30-24)14-13-20-9-5-4-6-10-20/h4-7,9-10,12-14,19,21-22H,3,8,11,15-18H2,1-2H3/b14-13+/t19?,21-,22+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one has a molecular weight of 448.65 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11676740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).