diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate

C18H28O10S — CID 658020

IUPACdiethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O10S/c1-5-25-15(19)13(16(20)26-6-2)11-9-29(23,24)10-12(11)14(17(21)27-7-3)18(22)28-8-4/h11-14H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyHVAYKSQZICOOFW-VXGBXAGGSA-N
MW436.48 g/mol
LogP0.13
Rot. Bonds10

About diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate

diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate (PubChem CID 658020) has the molecular formula C18H28O10S and a molecular weight of 436.48 g/mol. Its IUPAC name is diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate
PubChem CID658020
Molecular FormulaC18H28O10S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Namediethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O10S/c1-5-25-15(19)13(16(20)26-6-2)11-9-29(23,24)10-12(11)14(17(21)27-7-3)18(22)28-8-4/h11-14H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyHVAYKSQZICOOFW-VXGBXAGGSA-N
XLogP0.13
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate (CID 658020) is diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate?
The InChIKey is HVAYKSQZICOOFW-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H28O10S/c1-5-25-15(19)13(16(20)26-6-2)11-9-29(23,24)10-12(11)14(17(21)27-7-3)18(22)28-8-4/h11-14H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate?
diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate has a molecular weight of 436.48 g/mol, XLogP of 0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S,4S)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-1,1-dioxothiolan-3-yl]propanedioate is sourced from PubChem (CID 658020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).