[(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

C19H32O8 — CID 70834871

IUPAC[(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
SMILESCC(=O)O[C@H]1C(C)O[C@@H](C)[C@H](O)C1O[C@@H]1OC(C)[C@H](C)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C19H32O8/c1-8-9(2)23-18(17-14(8)26-19(6,7)27-17)25-16-13(21)10(3)22-11(4)15(16)24-12(5)20/h8-11,13-18,21H,1-7H3/t8-,9?,10-,11?,13-,14-,15-,16?,17?,18-/m0/s1
InChIKeyNYOJLXMFGLOJLG-BCONJHNCSA-N
MW388.46 g/mol
LogP1.37
Rot. Bonds3

About [(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

[(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 (PubChem CID 70834871) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70834871
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(C)O[C@@H](C)[C@H](O)C1O[C@@H]1OC(C)[C@H](C)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C19H32O8/c1-8-9(2)23-18(17-14(8)26-19(6,7)27-17)25-16-13(21)10(3)22-11(4)15(16)24-12(5)20/h8-11,13-18,21H,1-7H3/t8-,9?,10-,11?,13-,14-,15-,16?,17?,18-/m0/s1
InChIKeyNYOJLXMFGLOJLG-BCONJHNCSA-N
XLogP1.37
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
(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
[(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
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-methoxy-3,6-dimethyloxan-4-yl] acetate
CID 158380214

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(C)O[C@@H](C)[C@H](O)C1O[C@@H]1OC(C)[C@H](C)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of [(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?
The InChIKey is NYOJLXMFGLOJLG-BCONJHNCSA-N. The full InChI is InChI=1S/C19H32O8/c1-8-9(2)23-18(17-14(8)26-19(6,7)27-17)25-16-13(21)10(3)22-11(4)15(16)24-12(5)20/h8-11,13-18,21H,1-7H3/t8-,9?,10-,11?,13-,14-,15-,16?,17?,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.46 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).