(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

C25H48O7Si2 — CID 44598081

IUPAC(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCO[C@]1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C25H48O7Si2/c1-22(2,3)33(11,12)29-16-17-15-18(32-34(13,14)23(4,5)6)20-21(19(17)26)31-25(8,28-10)24(7,27-9)30-20/h15,18,20-21H,16H2,1-14H3/t18-,20-,21-,24+,25+/m0/s1
InChIKeyYVTKLZLJGFMCIL-XPMKPVRUSA-N
MW516.82 g/mol
LogP5.42
Rot. Bonds7

About (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (PubChem CID 44598081) has the molecular formula C25H48O7Si2 and a molecular weight of 516.82 g/mol. Its IUPAC name is (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.

Molecular Properties

Compound Name(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
PubChem CID44598081
Molecular FormulaC25H48O7Si2
Molecular Weight516.82 g/mol
Exact Mass516.29
IUPAC Name(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCO[C@]1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C25H48O7Si2/c1-22(2,3)33(11,12)29-16-17-15-18(32-34(13,14)23(4,5)6)20-21(19(17)26)31-25(8,28-10)24(7,27-9)30-20/h15,18,20-21H,16H2,1-14H3/t18-,20-,21-,24+,25+/m0/s1
InChIKeyYVTKLZLJGFMCIL-XPMKPVRUSA-N
XLogP5.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926708
[(2R,3R,4aR,8S,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926805
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-8-(3-methylbut-2-enoxy)-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926808
[(2R,3R,4aR,8S,8aS)-8-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926809
[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926915
[(2R,3R,4aR,8S,8aS)-8-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926918
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11383551
(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10638882
(1aR,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-1a,4,7a,7b-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-one
CID 11151988
[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 11292899
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 11303737
[(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 11339753

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The IUPAC name of (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (CID 44598081) is (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.
What is the SMILES notation for (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The canonical SMILES for (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is CO[C@]1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The InChIKey is YVTKLZLJGFMCIL-XPMKPVRUSA-N. The full InChI is InChI=1S/C25H48O7Si2/c1-22(2,3)33(11,12)29-16-17-15-18(32-34(13,14)23(4,5)6)20-21(19(17)26)31-25(8,28-10)24(7,27-9)30-20/h15,18,20-21H,16H2,1-14H3/t18-,20-,21-,24+,25+/m0/s1.
What are the key properties of (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one has a molecular weight of 516.82 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is sourced from PubChem (CID 44598081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).