[(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate

C26H54O7Si2 — CID 135017741

IUPAC[(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O
InChIInChI=1S/C26H54O7Si2/c1-15(2)34(16(3)4,17(5)6)30-14-22-24(23(28)25(26(29)32-22)31-21(13)27)33-35(18(7)8,19(9)10)20(11)12/h15-20,22-26,28-29H,14H2,1-13H3/t22-,23-,24-,25-,26?/m0/s1
InChIKeyXFRHYKMEQAGHNO-RKLPTUIUSA-N
MW534.88 g/mol
LogP5.75
Rot. Bonds12

About [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate

[(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate (PubChem CID 135017741) has the molecular formula C26H54O7Si2 and a molecular weight of 534.88 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
PubChem CID135017741
Molecular FormulaC26H54O7Si2
Molecular Weight534.88 g/mol
Exact Mass534.34
IUPAC Name[(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O
InChIInChI=1S/C26H54O7Si2/c1-15(2)34(16(3)4,17(5)6)30-14-22-24(23(28)25(26(29)32-22)31-21(13)27)33-35(18(7)8,19(9)10)20(11)12/h15-20,22-26,28-29H,14H2,1-13H3/t22-,23-,24-,25-,26?/m0/s1
InChIKeyXFRHYKMEQAGHNO-RKLPTUIUSA-N
XLogP5.75
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.88
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(2S,3R,4S,5R)-2,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-3-yl] acetate
CID 91845036
[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 14337642
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate
CID 141061687
[(2R,4S,5S)-6-ethyl-2-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
CID 167705010
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
(2R,3S,4S)-3-tri(propan-2-yl)silyloxy-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyran-4-ol
CID 25139138

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate (CID 135017741) is [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O.
What is the InChIKey of [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
The InChIKey is XFRHYKMEQAGHNO-RKLPTUIUSA-N. The full InChI is InChI=1S/C26H54O7Si2/c1-15(2)34(16(3)4,17(5)6)30-14-22-24(23(28)25(26(29)32-22)31-21(13)27)33-35(18(7)8,19(9)10)20(11)12/h15-20,22-26,28-29H,14H2,1-13H3/t22-,23-,24-,25-,26?/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
[(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate has a molecular weight of 534.88 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 135017741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).