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

C23H28O10S — CID 11049324

IUPACethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)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/C23H28O10S/c1-5-28-20(26)18(25)23(22(27)30-7-3)19(34-14-11-9-8-10-12-14)16-15(33-23)17(31-13(4)24)21(32-16)29-6-2/h8-12,15-17,19,21H,5-7H2,1-4H3/t15-,16-,17-,19?,21-,23-/m1/s1
InChIKeyJBXKHMPSSAWJKF-VCDXZQHWSA-N
MW496.53 g/mol
LogP1.67
Rot. Bonds10

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

ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (PubChem CID 11049324) has the molecular formula C23H28O10S and a molecular weight of 496.53 g/mol. Its IUPAC name is ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-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-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
PubChem CID11049324
Molecular FormulaC23H28O10S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Nameethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)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/C23H28O10S/c1-5-28-20(26)18(25)23(22(27)30-7-3)19(34-14-11-9-8-10-12-14)16-15(33-23)17(31-13(4)24)21(32-16)29-6-2/h8-12,15-17,19,21H,5-7H2,1-4H3/t15-,16-,17-,19?,21-,23-/m1/s1
InChIKeyJBXKHMPSSAWJKF-VCDXZQHWSA-N
XLogP1.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

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Related Compounds

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
methyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10666478
methyl (1'R,2'S,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10761284
methyl (1'R,2'S,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10807780

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-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-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (CID 11049324) is ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-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-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-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-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is CCOC(=O)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-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is JBXKHMPSSAWJKF-VCDXZQHWSA-N. The full InChI is InChI=1S/C23H28O10S/c1-5-28-20(26)18(25)23(22(27)30-7-3)19(34-14-11-9-8-10-12-14)16-15(33-23)17(31-13(4)24)21(32-16)29-6-2/h8-12,15-17,19,21H,5-7H2,1-4H3/t15-,16-,17-,19?,21-,23-/m1/s1.
What are the key properties of ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-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 1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 11049324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).