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

C16H26O7S — CID 11439868

IUPACS-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
SMILESCCSC(=O)[C@]12O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@@H]2C(C)C
InChIInChI=1S/C16H26O7S/c1-8-24-13(18)16-10(9(2)3)21-12(17)11(16)22-14(4,19-6)15(5,20-7)23-16/h9-11H,8H2,1-7H3/t10-,11+,14-,15-,16-/m1/s1
InChIKeyGDRQOCLGQQIRSI-LZYVBGRKSA-N
MW362.44 g/mol
LogP1.73
Rot. Bonds5

About 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

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 (PubChem CID 11439868) has the molecular formula C16H26O7S and a molecular weight of 362.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-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
PubChem CID11439868
Molecular FormulaC16H26O7S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC NameS-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
SMILESCCSC(=O)[C@]12O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@@H]2C(C)C
InChIInChI=1S/C16H26O7S/c1-8-24-13(18)16-10(9(2)3)21-12(17)11(16)22-14(4,19-6)15(5,20-7)23-16/h9-11H,8H2,1-7H3/t10-,11+,14-,15-,16-/m1/s1
InChIKeyGDRQOCLGQQIRSI-LZYVBGRKSA-N
XLogP1.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.73
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-propan-2-yl-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-pentyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 101267910
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

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-propan-2-yl-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-propan-2-yl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate (CID 11439868) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSC(=O)[C@]12O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@@H]2C(C)C.
What is the InChIKey of 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?
The InChIKey is GDRQOCLGQQIRSI-LZYVBGRKSA-N. The full InChI is InChI=1S/C16H26O7S/c1-8-24-13(18)16-10(9(2)3)21-12(17)11(16)22-14(4,19-6)15(5,20-7)23-16/h9-11H,8H2,1-7H3/t10-,11+,14-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.44 g/mol, XLogP of 1.73, 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-propan-2-yl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate is sourced from PubChem (CID 11439868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).