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

C21H26O9S — CID 11048708

IUPACethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-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](O)[C@H](OCC)O[C@H]2C1Sc1ccccc1
InChIInChI=1S/C21H26O9S/c1-4-26-18(24)16(23)21(20(25)28-6-3)17(31-12-10-8-7-9-11-12)15-14(30-21)13(22)19(29-15)27-5-2/h7-11,13-15,17,19,22H,4-6H2,1-3H3/t13-,14+,15-,17?,19-,21-/m1/s1
InChIKeyKHIZTPMFOVPUNB-JGDWXBAISA-N
MW454.50 g/mol
LogP1.10
Rot. Bonds9

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

ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (PubChem CID 11048708) has the molecular formula C21H26O9S and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
PubChem CID11048708
Molecular FormulaC21H26O9S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Nameethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-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](O)[C@H](OCC)O[C@H]2C1Sc1ccccc1
InChIInChI=1S/C21H26O9S/c1-4-26-18(24)16(23)21(20(25)28-6-3)17(31-12-10-8-7-9-11-12)15-14(30-21)13(22)19(29-15)27-5-2/h7-11,13-15,17,19,22H,4-6H2,1-3H3/t13-,14+,15-,17?,19-,21-/m1/s1
InChIKeyKHIZTPMFOVPUNB-JGDWXBAISA-N
XLogP1.10
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 135050442
Actinium;ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-[hydroxy(phenylsulfanyl)methyl]-4-methyloxolan-2-yl]acetate
CID 145810672
(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
(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 159246990
(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
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 10918079
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
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
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
ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 101161232

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-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)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (CID 11048708) is ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-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)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-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)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-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](O)[C@H](OCC)O[C@H]2C1Sc1ccccc1.
What is the InChIKey of ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is KHIZTPMFOVPUNB-JGDWXBAISA-N. The full InChI is InChI=1S/C21H26O9S/c1-4-26-18(24)16(23)21(20(25)28-6-3)17(31-12-10-8-7-9-11-12)15-14(30-21)13(22)19(29-15)27-5-2/h7-11,13-15,17,19,22H,4-6H2,1-3H3/t13-,14+,15-,17?,19-,21-/m1/s1.
What are the key properties of ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 11048708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).