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

C24H42O7S — CID 11363508

IUPACS-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
SMILESCCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@]12C(=O)SCC
InChIInChI=1S/C24H42O7S/c1-7-9-10-11-12-13-14-15-16-17-18-24(21(26)32-8-2)19(20(25)29-18)30-22(3,27-5)23(4,28-6)31-24/h18-19H,7-17H2,1-6H3/t18-,19+,22-,23-,24-/m1/s1
InChIKeyMDCASQIYHDSODS-QBZTVIHSSA-N
MW474.66 g/mol
LogP4.99
Rot. Bonds14

About 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

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 (PubChem CID 11363508) has the molecular formula C24H42O7S and a molecular weight of 474.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-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
PubChem CID11363508
Molecular FormulaC24H42O7S
Molecular Weight474.66 g/mol
Exact Mass474.27
IUPAC NameS-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
SMILESCCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@]12C(=O)SCC
InChIInChI=1S/C24H42O7S/c1-7-9-10-11-12-13-14-15-16-17-18-24(21(26)32-8-2)19(20(25)29-18)30-22(3,27-5)23(4,28-6)31-24/h18-19H,7-17H2,1-6H3/t18-,19+,22-,23-,24-/m1/s1
InChIKeyMDCASQIYHDSODS-QBZTVIHSSA-N
XLogP4.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.66
LogP ≤ 54.99
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'}

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Related Compounds

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
5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
CID 74956738
(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
CID 134863606
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
3-hexadecyloxirane-2,2-diol
CID 18949694
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate
CID 11245044
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
3-heptyl-2-methyloxiran-2-amine
CID 74220849
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195

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-undecyl-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-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 11363508) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC[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-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate?
The InChIKey is MDCASQIYHDSODS-QBZTVIHSSA-N. The full InChI is InChI=1S/C24H42O7S/c1-7-9-10-11-12-13-14-15-16-17-18-24(21(26)32-8-2)19(20(25)29-18)30-22(3,27-5)23(4,28-6)31-24/h18-19H,7-17H2,1-6H3/t18-,19+,22-,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.66 g/mol, XLogP of 4.99, 14 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-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 11363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).