S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate

C15H24O7S — CID 11382465

IUPACS-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
SMILESCCSC(=O)[C@]12O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@@H]2CC
InChIInChI=1S/C15H24O7S/c1-7-9-15(12(17)23-8-2)10(11(16)20-9)21-13(3,18-5)14(4,19-6)22-15/h9-10H,7-8H2,1-6H3/t9-,10+,13-,14-,15-/m1/s1
InChIKeyZCCJVEJFBFBYSC-QFWNWRTJSA-N
MW348.42 g/mol
LogP1.48
Rot. Bonds5

About S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate

S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (PubChem CID 11382465) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate.

Molecular Properties

Compound NameS-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
PubChem CID11382465
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC NameS-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
SMILESCCSC(=O)[C@]12O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@@H]2CC
InChIInChI=1S/C15H24O7S/c1-7-9-15(12(17)23-8-2)10(11(16)20-9)21-13(3,18-5)14(4,19-6)22-15/h9-10H,7-8H2,1-6H3/t9-,10+,13-,14-,15-/m1/s1
InChIKeyZCCJVEJFBFBYSC-QFWNWRTJSA-N
XLogP1.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11363508
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-propan-2-yl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11439868
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-pentyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 101267910
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-tridecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 101267911

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The IUPAC name of S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 11382465) is S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate.
What is the SMILES notation for S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The canonical SMILES for S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is CCSC(=O)[C@]12O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@@H]2CC.
What is the InChIKey of S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The InChIKey is ZCCJVEJFBFBYSC-QFWNWRTJSA-N. The full InChI is InChI=1S/C15H24O7S/c1-7-9-15(12(17)23-8-2)10(11(16)20-9)21-13(3,18-5)14(4,19-6)22-15/h9-10H,7-8H2,1-6H3/t9-,10+,13-,14-,15-/m1/s1.
What are the key properties of S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate has a molecular weight of 348.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 11382465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).