[(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

C21H36O8Si — CID 11339753

IUPAC[(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
SMILESCO[C@]1(C)O[C@H]2[C@H](O[C@@]1(C)OC)C(=O)C(COC(C)=O)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O8Si/c1-13(22)26-12-14-11-15(29-30(9,10)19(2,3)4)17-18(16(14)23)28-21(6,25-8)20(5,24-7)27-17/h11,15,17-18H,12H2,1-10H3/t15-,17-,18-,20-,21-/m1/s1
InChIKeyKTWZKMPYKLIWBR-CXCDTWTDSA-N
MW444.60 g/mol
LogP2.96
Rot. Bonds6

About [(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

[(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 (PubChem CID 11339753) has the molecular formula C21H36O8Si and a molecular weight of 444.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11339753
Molecular FormulaC21H36O8Si
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name[(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
SMILESCO[C@]1(C)O[C@H]2[C@H](O[C@@]1(C)OC)C(=O)C(COC(C)=O)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O8Si/c1-13(22)26-12-14-11-15(29-30(9,10)19(2,3)4)17-18(16(14)23)28-21(6,25-8)20(5,24-7)27-17/h11,15,17-18H,12H2,1-10H3/t15-,17-,18-,20-,21-/m1/s1
InChIKeyKTWZKMPYKLIWBR-CXCDTWTDSA-N
XLogP2.96
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

(8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl)methyl (E)-but-2-enoate
CID 44443345
[(2R,3R,4aR,8R,8aS)-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926707
[(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)-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926804
[(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
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate
CID 46189513
2-[(2S,4E,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-methoxy-4-(2-methoxy-2-oxoethylidene)-5-oxooxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 138969565
methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249727

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@]1(C)O[C@H]2[C@H](O[C@@]1(C)OC)C(=O)C(COC(C)=O)=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-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is KTWZKMPYKLIWBR-CXCDTWTDSA-N. The full InChI is InChI=1S/C21H36O8Si/c1-13(22)26-12-14-11-15(29-30(9,10)19(2,3)4)17-18(16(14)23)28-21(6,25-8)20(5,24-7)27-17/h11,15,17-18H,12H2,1-10H3/t15-,17-,18-,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11339753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).