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

C20H26O7S — CID 11327346

IUPACS-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-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(C)cc1
InChIInChI=1S/C20H26O7S/c1-7-28-17(22)20-14(13-10-8-12(2)9-11-13)25-16(21)15(20)26-18(3,23-5)19(4,24-6)27-20/h8-11,14-15H,7H2,1-6H3/t14-,15+,18-,19-,20-/m1/s1
InChIKeyPIEBTLXGRWVDKI-RFGKEDTNSA-N
MW410.49 g/mol
LogP2.75
Rot. Bonds5

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

S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (PubChem CID 11327346) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-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-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
PubChem CID11327346
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC NameS-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-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(C)cc1
InChIInChI=1S/C20H26O7S/c1-7-28-17(22)20-14(13-10-8-12(2)9-11-13)25-16(21)15(20)26-18(3,23-5)19(4,24-6)27-20/h8-11,14-15H,7H2,1-6H3/t14-,15+,18-,19-,20-/m1/s1
InChIKeyPIEBTLXGRWVDKI-RFGKEDTNSA-N
XLogP2.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-5-(4-methylphenyl)-7-oxo-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-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 11327346) is S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-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)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-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-5-(4-methylphenyl)-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(C)cc1.
What is the InChIKey of S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The InChIKey is PIEBTLXGRWVDKI-RFGKEDTNSA-N. The full InChI is InChI=1S/C20H26O7S/c1-7-28-17(22)20-14(13-10-8-12(2)9-11-13)25-16(21)15(20)26-18(3,23-5)19(4,24-6)27-20/h8-11,14-15H,7H2,1-6H3/t14-,15+,18-,19-,20-/m1/s1.
What are the key properties of S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate has a molecular weight of 410.49 g/mol, XLogP of 2.75, 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-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 11327346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).