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

C19H24O7S — CID 11349996

IUPACS-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-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]2c1ccccc1
InChIInChI=1S/C19H24O7S/c1-6-27-16(21)19-13(12-10-8-7-9-11-12)24-15(20)14(19)25-17(2,22-4)18(3,23-5)26-19/h7-11,13-14H,6H2,1-5H3/t13-,14+,17-,18-,19-/m1/s1
InChIKeyALZUPZAFDPXAGE-WKBVASEUSA-N
MW396.46 g/mol
LogP2.44
Rot. Bonds5

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

S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (PubChem CID 11349996) has the molecular formula C19H24O7S and a molecular weight of 396.46 g/mol. Its IUPAC name is S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate.

Molecular Properties

Compound NameS-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
PubChem CID11349996
Molecular FormulaC19H24O7S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC NameS-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-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]2c1ccccc1
InChIInChI=1S/C19H24O7S/c1-6-27-16(21)19-13(12-10-8-7-9-11-12)24-15(20)14(19)25-17(2,22-4)18(3,23-5)26-19/h7-11,13-14H,6H2,1-5H3/t13-,14+,17-,18-,19-/m1/s1
InChIKeyALZUPZAFDPXAGE-WKBVASEUSA-N
XLogP2.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.44
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)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The IUPAC name of S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 11349996) is S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate.
What is the SMILES notation for S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The canonical SMILES for S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-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]2c1ccccc1.
What is the InChIKey of S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The InChIKey is ALZUPZAFDPXAGE-WKBVASEUSA-N. The full InChI is InChI=1S/C19H24O7S/c1-6-27-16(21)19-13(12-10-8-7-9-11-12)24-15(20)14(19)25-17(2,22-4)18(3,23-5)26-19/h7-11,13-14H,6H2,1-5H3/t13-,14+,17-,18-,19-/m1/s1.
What are the key properties of S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate has a molecular weight of 396.46 g/mol, XLogP of 2.44, 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)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 11349996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).