[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C20H34O9S — CID 16757204

IUPAC[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](SC(C)C)[C@@H]2O)O[C@H]1C
InChIInChI=1S/C20H34O9S/c1-8(2)30-19-13(23)15(12(22)9(3)25-19)27-18-17-16(28-20(6,7)29-17)14(10(4)24-18)26-11(5)21/h8-10,12-19,22-23H,1-7H3/t9-,10-,12-,13+,14-,15+,16+,17+,18-,19-/m0/s1
InChIKeyQEMIIOQCSGJPHZ-APTDYVOXSA-N
MW450.55 g/mol
LogP1.18
Rot. Bonds5

About [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 16757204) has the molecular formula C20H34O9S and a molecular weight of 450.55 g/mol. Its IUPAC name is [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID16757204
Molecular FormulaC20H34O9S
Molecular Weight450.55 g/mol
Exact Mass450.19
IUPAC Name[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](SC(C)C)[C@@H]2O)O[C@H]1C
InChIInChI=1S/C20H34O9S/c1-8(2)30-19-13(23)15(12(22)9(3)25-19)27-18-17-16(28-20(6,7)29-17)14(10(4)24-18)26-11(5)21/h8-10,12-19,22-23H,1-7H3/t9-,10-,12-,13+,14-,15+,16+,17+,18-,19-/m0/s1
InChIKeyQEMIIOQCSGJPHZ-APTDYVOXSA-N
XLogP1.18
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

[(3S,5S,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 70834871
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 89014502
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate
CID 89014491
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(3R,4S,5S,6R)-2-[[(3aS,5R,6S,7aR)-7-(dimethylamino)-2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-4-hydroxy-5,6-dimethyloxan-3-yl] acetate
CID 118517734
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 91850286
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 91861049
[(2S)-2-[(2S,3S,4R,5R)-5-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
CID 10530659

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 16757204) is [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](SC(C)C)[C@@H]2O)O[C@H]1C.
What is the InChIKey of [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is QEMIIOQCSGJPHZ-APTDYVOXSA-N. The full InChI is InChI=1S/C20H34O9S/c1-8(2)30-19-13(23)15(12(22)9(3)25-19)27-18-17-16(28-20(6,7)29-17)14(10(4)24-18)26-11(5)21/h8-10,12-19,22-23H,1-7H3/t9-,10-,12-,13+,14-,15+,16+,17+,18-,19-/m0/s1.
What are the key properties of [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 450.55 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 16757204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).