[(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

C20H35NO8 — CID 118517734

IUPAC[(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
SMILESCC(=O)O[C@H]1C(O[C@H]2C(N(C)C)[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2C)O[C@H](C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H35NO8/c1-9-10(2)24-18(17(14(9)23)26-12(4)22)27-15-11(3)25-19-16(13(15)21(7)8)28-20(5,6)29-19/h9-11,13-19,23H,1-8H3/t9-,10-,11-,13?,14+,15-,16-,17-,18?,19+/m1/s1
InChIKeyPKASZVIZSFJVHT-NZTZRTOUSA-N
MW417.50 g/mol
LogP0.87
Rot. Bonds4

About [(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

[(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 (PubChem CID 118517734) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118517734
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(O[C@H]2C(N(C)C)[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2C)O[C@H](C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H35NO8/c1-9-10(2)24-18(17(14(9)23)26-12(4)22)27-15-11(3)25-19-16(13(15)21(7)8)28-20(5,6)29-19/h9-11,13-19,23H,1-8H3/t9-,10-,11-,13?,14+,15-,16-,17-,18?,19+/m1/s1
InChIKeyPKASZVIZSFJVHT-NZTZRTOUSA-N
XLogP0.87
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 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
[(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
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
(2R,4S,5R)-2-[[(4R,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5,6-trimethyloxan-3-ol
CID 163994705
[(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
[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23267035
[(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
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(O[C@H]2C(N(C)C)[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2C)O[C@H](C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is PKASZVIZSFJVHT-NZTZRTOUSA-N. The full InChI is InChI=1S/C20H35NO8/c1-9-10(2)24-18(17(14(9)23)26-12(4)22)27-15-11(3)25-19-16(13(15)21(7)8)28-20(5,6)29-19/h9-11,13-19,23H,1-8H3/t9-,10-,11-,13?,14+,15-,16-,17-,18?,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 417.50 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118517734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).