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

C19H23ClO7S — CID 11189632

IUPACS-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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]2c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClO7S/c1-6-28-16(22)19-13(11-7-9-12(20)10-8-11)25-15(21)14(19)26-17(2,23-4)18(3,24-5)27-19/h7-10,13-14H,6H2,1-5H3/t13-,14+,17-,18-,19-/m1/s1
InChIKeyDUUBCNOQMSKYCM-WKBVASEUSA-N
MW430.91 g/mol
LogP3.10
Rot. Bonds5

About S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (PubChem CID 11189632) has the molecular formula C19H23ClO7S and a molecular weight of 430.91 g/mol. Its IUPAC name is S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
PubChem CID11189632
Molecular FormulaC19H23ClO7S
Molecular Weight430.91 g/mol
Exact Mass430.09
IUPAC NameS-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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]2c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClO7S/c1-6-28-16(22)19-13(11-7-9-12(20)10-8-11)25-15(21)14(19)26-17(2,23-4)18(3,24-5)27-19/h7-10,13-14H,6H2,1-5H3/t13-,14+,17-,18-,19-/m1/s1
InChIKeyDUUBCNOQMSKYCM-WKBVASEUSA-N
XLogP3.10
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.10
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-(4-chlorophenyl)-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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Related Compounds

(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
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6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 4554745
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
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ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate
CID 11245044
(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
CID 54369894
diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 102201551
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
CID 10730924
(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
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methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 11189632) is S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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]2c1ccc(Cl)cc1.
What is the InChIKey of S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The InChIKey is DUUBCNOQMSKYCM-WKBVASEUSA-N. The full InChI is InChI=1S/C19H23ClO7S/c1-6-28-16(22)19-13(11-7-9-12(20)10-8-11)25-15(21)14(19)26-17(2,23-4)18(3,24-5)27-19/h7-10,13-14H,6H2,1-5H3/t13-,14+,17-,18-,19-/m1/s1.
What are the key properties of S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-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-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate has a molecular weight of 430.91 g/mol, XLogP of 3.10, 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-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 11189632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).