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

C19H34O7Si — CID 11429564

IUPAC(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-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[C@@]1(C)OC)C(=O)C(CO)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O7Si/c1-17(2,3)27(8,9)26-13-10-12(11-20)14(21)16-15(13)24-18(4,22-6)19(5,23-7)25-16/h10,13,15-16,20H,11H2,1-9H3/t13-,15-,16-,18-,19-/m1/s1
InChIKeySPQOZHLJWLUAHX-IGIMTQTPSA-N
MW402.56 g/mol
LogP2.39
Rot. Bonds5

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

(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (PubChem CID 11429564) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.

Molecular Properties

Compound Name(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
PubChem CID11429564
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-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[C@@]1(C)OC)C(=O)C(CO)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O7Si/c1-17(2,3)27(8,9)26-13-10-12(11-20)14(21)16-15(13)24-18(4,22-6)19(5,23-7)25-16/h10,13,15-16,20H,11H2,1-9H3/t13-,15-,16-,18-,19-/m1/s1
InChIKeySPQOZHLJWLUAHX-IGIMTQTPSA-N
XLogP2.39
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 12987032
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 102093197
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10590638
[(3aR,4S,5S,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11071047
(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one
CID 71681000
[(2S,3S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 91510832
ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The IUPAC name of (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (CID 11429564) is (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.
What is the SMILES notation for (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The canonical SMILES for (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-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[C@@]1(C)OC)C(=O)C(CO)=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The InChIKey is SPQOZHLJWLUAHX-IGIMTQTPSA-N. The full InChI is InChI=1S/C19H34O7Si/c1-17(2,3)27(8,9)26-13-10-12(11-20)14(21)16-15(13)24-18(4,22-6)19(5,23-7)25-16/h10,13,15-16,20H,11H2,1-9H3/t13-,15-,16-,18-,19-/m1/s1.
What are the key properties of (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one has a molecular weight of 402.56 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is sourced from PubChem (CID 11429564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).