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

C26H46O7S — CID 101267911

IUPACS-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
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@]12C(=O)SCC
InChIInChI=1S/C26H46O7S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-26(23(28)34-8-2)21(22(27)31-20)32-24(3,29-5)25(4,30-6)33-26/h20-21H,7-19H2,1-6H3/t20-,21+,24-,25-,26-/m1/s1
InChIKeyZINGZZPFKVVUMK-HJNBYUNSSA-N
MW502.71 g/mol
LogP5.77
Rot. Bonds16

About 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

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 (PubChem CID 101267911) has the molecular formula C26H46O7S and a molecular weight of 502.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-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
PubChem CID101267911
Molecular FormulaC26H46O7S
Molecular Weight502.71 g/mol
Exact Mass502.30
IUPAC NameS-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
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@]12C(=O)SCC
InChIInChI=1S/C26H46O7S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-26(23(28)34-8-2)21(22(27)31-20)32-24(3,29-5)25(4,30-6)33-26/h20-21H,7-19H2,1-6H3/t20-,21+,24-,25-,26-/m1/s1
InChIKeyZINGZZPFKVVUMK-HJNBYUNSSA-N
XLogP5.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate
CID 175984810
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)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11382465
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

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-tridecyl-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-tridecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 101267911) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@]12C(=O)SCC.
What is the InChIKey of 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?
The InChIKey is ZINGZZPFKVVUMK-HJNBYUNSSA-N. The full InChI is InChI=1S/C26H46O7S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-26(23(28)34-8-2)21(22(27)31-20)32-24(3,29-5)25(4,30-6)33-26/h20-21H,7-19H2,1-6H3/t20-,21+,24-,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 502.71 g/mol, XLogP of 5.77, 16 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-tridecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 101267911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).