ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate

C25H32O11S — CID 11124395

IUPACethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)[C@H](OC(C)=O)[C@@]1(C(=O)OCC)O[C@H]2[C@@H](OC(C)=O)[C@H](OCC)O[C@H]2C1Sc1ccccc1
InChIInChI=1S/C25H32O11S/c1-6-30-22(28)20(34-15(5)27)25(24(29)32-8-3)21(37-16-12-10-9-11-13-16)18-17(36-25)19(33-14(4)26)23(35-18)31-7-2/h9-13,17-21,23H,6-8H2,1-5H3/t17-,18-,19-,20+,21?,23-,25-/m1/s1
InChIKeyCMZSHOVOZIUQSN-RPTJUBCBSA-N
MW540.59 g/mol
LogP2.04
Rot. Bonds11

About ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate

ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (PubChem CID 11124395) has the molecular formula C25H32O11S and a molecular weight of 540.59 g/mol. Its IUPAC name is ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
PubChem CID11124395
Molecular FormulaC25H32O11S
Molecular Weight540.59 g/mol
Exact Mass540.17
IUPAC Nameethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)[C@H](OC(C)=O)[C@@]1(C(=O)OCC)O[C@H]2[C@@H](OC(C)=O)[C@H](OCC)O[C@H]2C1Sc1ccccc1
InChIInChI=1S/C25H32O11S/c1-6-30-22(28)20(34-15(5)27)25(24(29)32-8-3)21(37-16-12-10-9-11-13-16)18-17(36-25)19(33-14(4)26)23(35-18)31-7-2/h9-13,17-21,23H,6-8H2,1-5H3/t17-,18-,19-,20+,21?,23-,25-/m1/s1
InChIKeyCMZSHOVOZIUQSN-RPTJUBCBSA-N
XLogP2.04
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate with MolForge

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Related Compounds

methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10547564
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
Ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 145810676
(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155409101
[(2'S,3aR,5R)-2'-ethoxycarbonyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-phenylsulfanium
CID 164048701
(3aR,4S)-6-methoxy-2,2-dimethyl-4'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935211
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935252
Ethyl 10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 5231905
methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10498052

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The IUPAC name of ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (CID 11124395) is ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.
What is the SMILES notation for ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The canonical SMILES for ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is CCOC(=O)[C@H](OC(C)=O)[C@@]1(C(=O)OCC)O[C@H]2[C@@H](OC(C)=O)[C@H](OCC)O[C@H]2C1Sc1ccccc1.
What is the InChIKey of ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is CMZSHOVOZIUQSN-RPTJUBCBSA-N. The full InChI is InChI=1S/C25H32O11S/c1-6-30-22(28)20(34-15(5)27)25(24(29)32-8-3)21(37-16-12-10-9-11-13-16)18-17(36-25)19(33-14(4)26)23(35-18)31-7-2/h9-13,17-21,23H,6-8H2,1-5H3/t17-,18-,19-,20+,21?,23-,25-/m1/s1.
What are the key properties of ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate has a molecular weight of 540.59 g/mol, XLogP of 2.04, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 11124395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).