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

C23H30O10S — CID 10918079

IUPACethyl (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
SMILESCCOC(=O)[C@H](O)[C@@]1(C(=O)OCC)O[C@H]2[C@@H](OC(C)=O)[C@H](OCC)O[C@H]2C1Sc1ccccc1
InChIInChI=1S/C23H30O10S/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/h8-12,15-19,21,25H,5-7H2,1-4H3/t15-,16-,17-,18+,19?,21-,23-/m1/s1
InChIKeyTYEURRPXHTZWHH-CVSMTVBYSA-N
MW498.55 g/mol
LogP1.47
Rot. Bonds10

About 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

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 (PubChem CID 10918079) has the molecular formula C23H30O10S and a molecular weight of 498.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10918079
Molecular FormulaC23H30O10S
Molecular Weight498.55 g/mol
Exact Mass498.16
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](O)[C@@]1(C(=O)OCC)O[C@H]2[C@@H](OC(C)=O)[C@H](OCC)O[C@H]2C1Sc1ccccc1
InChIInChI=1S/C23H30O10S/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/h8-12,15-19,21,25H,5-7H2,1-4H3/t15-,16-,17-,18+,19?,21-,23-/m1/s1
InChIKeyTYEURRPXHTZWHH-CVSMTVBYSA-N
XLogP1.47
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
Omapatrilat metabolite M4
CID 156596522
1-(4-Acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 67888133
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
(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
methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 157239158
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](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-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is TYEURRPXHTZWHH-CVSMTVBYSA-N. The full InChI is InChI=1S/C23H30O10S/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/h8-12,15-19,21,25H,5-7H2,1-4H3/t15-,16-,17-,18+,19?,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.55 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 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-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 10918079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).