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

C23H28O10S — CID 11271922

IUPACethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OCC)O[C@@H]2[C@@H](OC(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H28O10S/c1-5-28-16(26)12-23(22(27)29-6-2)20(34-15-10-8-7-9-11-15)18-17(33-23)19(30-13(3)24)21(32-18)31-14(4)25/h7-11,17-21H,5-6,12H2,1-4H3/t17-,18-,19-,20+,21?,23-/m1/s1
InChIKeyBXJIRCULWLRKLG-FCQSYMBXSA-N
MW496.53 g/mol
LogP2.02
Rot. Bonds9

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

ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (PubChem CID 11271922) has the molecular formula C23H28O10S and a molecular weight of 496.53 g/mol. Its IUPAC name is ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
PubChem CID11271922
Molecular FormulaC23H28O10S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Nameethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OCC)O[C@@H]2[C@@H](OC(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H28O10S/c1-5-28-16(26)12-23(22(27)29-6-2)20(34-15-10-8-7-9-11-15)18-17(33-23)19(30-13(3)24)21(32-18)31-14(4)25/h7-11,17-21H,5-6,12H2,1-4H3/t17-,18-,19-,20+,21?,23-/m1/s1
InChIKeyBXJIRCULWLRKLG-FCQSYMBXSA-N
XLogP2.02
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-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
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713
(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
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 21970482
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
Actinium;ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-[hydroxy(phenylsulfanyl)methyl]-4-methyloxolan-2-yl]acetate
CID 145810672
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The IUPAC name of ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (CID 11271922) is ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The canonical SMILES for ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is CCOC(=O)C[C@@]1(C(=O)OCC)O[C@@H]2[C@@H](OC(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1Sc1ccccc1.
What is the InChIKey of ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is BXJIRCULWLRKLG-FCQSYMBXSA-N. The full InChI is InChI=1S/C23H28O10S/c1-5-28-16(26)12-23(22(27)29-6-2)20(34-15-10-8-7-9-11-15)18-17(33-23)19(30-13(3)24)21(32-18)31-14(4)25/h7-11,17-21H,5-6,12H2,1-4H3/t17-,18-,19-,20+,21?,23-/m1/s1.
What are the key properties of ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 11271922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).