[(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

C23H34O14S — CID 91406985

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](SC[C@@H](O)[C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O14S/c1-9(24)30-7-14-16(31-10(2)25)17(32-11(3)26)20(33-12(4)27)22(34-14)38-8-13(28)15-18-19(21(29)35-15)37-23(5,6)36-18/h13-22,28-29H,7-8H2,1-6H3/t13-,14-,15-,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyVAGHVWCLFVEPIJ-XCRTZCDGSA-N
MW566.58 g/mol
LogP-0.60
Rot. Bonds9

About [(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

[(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 (PubChem CID 91406985) has the molecular formula C23H34O14S and a molecular weight of 566.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91406985
Molecular FormulaC23H34O14S
Molecular Weight566.58 g/mol
Exact Mass566.17
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](SC[C@@H](O)[C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O14S/c1-9(24)30-7-14-16(31-10(2)25)17(32-11(3)26)20(33-12(4)27)22(34-14)38-8-13(28)15-18-19(21(29)35-15)37-23(5,6)36-18/h13-22,28-29H,7-8H2,1-6H3/t13-,14-,15-,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyVAGHVWCLFVEPIJ-XCRTZCDGSA-N
XLogP-0.60
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
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-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 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-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
(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-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](SC[C@@H](O)[C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is VAGHVWCLFVEPIJ-XCRTZCDGSA-N. The full InChI is InChI=1S/C23H34O14S/c1-9(24)30-7-14-16(31-10(2)25)17(32-11(3)26)20(33-12(4)27)22(34-14)38-8-13(28)15-18-19(21(29)35-15)37-23(5,6)36-18/h13-22,28-29H,7-8H2,1-6H3/t13-,14-,15-,16-,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 566.58 g/mol, XLogP of -0.60, 9 rotatable bonds, 2 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-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 is sourced from PubChem (CID 91406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).