[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C22H40O8Si — CID 11826665

IUPAC[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C22H40O8Si/c1-12(2)31(13(3)4,14(5)6)25-11-17-18(26-15(7)23)19(27-16(8)24)20-21(28-17)30-22(9,10)29-20/h12-14,17-21H,11H2,1-10H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyGMNOSKDBFNSIIO-YMQHIKHWSA-N
MW460.64 g/mol
LogP3.92
Rot. Bonds8

About [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 11826665) has the molecular formula C22H40O8Si and a molecular weight of 460.64 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
PubChem CID11826665
Molecular FormulaC22H40O8Si
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C22H40O8Si/c1-12(2)31(13(3)4,14(5)6)25-11-17-18(26-15(7)23)19(27-16(8)24)20-21(28-17)30-22(9,10)29-20/h12-14,17-21H,11H2,1-10H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyGMNOSKDBFNSIIO-YMQHIKHWSA-N
XLogP3.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate with MolForge

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Related Compounds

Sucrose Octaacetate
CID 31340
Saccharose octaacetate
CID 219904
(6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
CID 430043
Sucrose, 8TMS
CID 10931011
3,4,6-Tri-O-acetyl-1,2-O-ethylidenehexopyranose
CID 5231228
[(3aS,5S,6R,7S,7aS)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 70801668
[(2R,3R,4S,5R)-5,6-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxan-3-yl] acetate
CID 174043883
[(2R,3R,4S,5S)-4,6-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-3-yl] acetate
CID 174043885
[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate
CID 174043911
Lactulose, octakis(trimethylsilyl) ether (isomer 1)
CID 525319
Palatinose 8tms
CID 91750417
alpha-D-Glucopyranoside, 1,3,4,6-tetrakis-O-(trimethylsilyl)-beta-D-fructofuranosyl 2,3,4,6-tetrakis-O-(trimethylsilyl)-
CID 91746510

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The IUPAC name of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 11826665) is [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.
What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The canonical SMILES for [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The InChIKey is GMNOSKDBFNSIIO-YMQHIKHWSA-N. The full InChI is InChI=1S/C22H40O8Si/c1-12(2)31(13(3)4,14(5)6)25-11-17-18(26-15(7)23)19(27-16(8)24)20-21(28-17)30-22(9,10)29-20/h12-14,17-21H,11H2,1-10H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 460.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 11826665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).