[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C24H36O14S — CID 91377899

IUPAC[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H]([C@H](O)CS[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H36O14S/c1-10(25)31-8-15-17(32-11(2)26)18(33-12(3)27)21(34-13(4)28)23(35-15)39-9-14(29)16-19-20(22(30-7)36-16)38-24(5,6)37-19/h14-23,29H,8-9H2,1-7H3/t14-,15-,16-,17-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyLWPGCLWYLCOZGI-YWXBECCESA-N
MW580.61 g/mol
LogP0.05
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 91377899) has the molecular formula C24H36O14S and a molecular weight of 580.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID91377899
Molecular FormulaC24H36O14S
Molecular Weight580.61 g/mol
Exact Mass580.18
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H]([C@H](O)CS[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H36O14S/c1-10(25)31-8-15-17(32-11(2)26)18(33-12(3)27)21(34-13(4)28)23(35-15)39-9-14(29)16-19-20(22(30-7)36-16)38-24(5,6)37-19/h14-23,29H,8-9H2,1-7H3/t14-,15-,16-,17-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyLWPGCLWYLCOZGI-YWXBECCESA-N
XLogP0.05
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
2-((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492466
2-((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492467
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]propanoic acid
CID 492468
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 91455715
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 91452864
2'-carboxyethylthio-2,3,4,6-tetra-O-acetyl-alpha,beta-d-glucopyranose
CID 129830334
[(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 134833701

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 91377899) is [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H]([C@H](O)CS[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is LWPGCLWYLCOZGI-YWXBECCESA-N. The full InChI is InChI=1S/C24H36O14S/c1-10(25)31-8-15-17(32-11(2)26)18(33-12(3)27)21(34-13(4)28)23(35-15)39-9-14(29)16-19-20(22(30-7)36-16)38-24(5,6)37-19/h14-23,29H,8-9H2,1-7H3/t14-,15-,16-,17-,18+,19+,20+,21-,22+,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 580.61 g/mol, XLogP of 0.05, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91377899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).