(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

C19H34O6Si — CID 11303737

IUPAC(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
SMILESCO[C@]1(C)O[C@H]2[C@H](O[C@@]1(C)OC)C(=O)C(C)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O6Si/c1-12-11-13(25-26(9,10)17(2,3)4)15-16(14(12)20)24-19(6,22-8)18(5,21-7)23-15/h11,13,15-16H,1-10H3/t13-,15-,16-,18-,19-/m1/s1
InChIKeyQKSBJLLXUCQKDN-IGIMTQTPSA-N
MW386.56 g/mol
LogP3.41
Rot. Bonds4

About (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

(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 (PubChem CID 11303737) has the molecular formula C19H34O6Si and a molecular weight of 386.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11303737
Molecular FormulaC19H34O6Si
Molecular Weight386.56 g/mol
Exact Mass386.21
IUPAC Name(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
SMILESCO[C@]1(C)O[C@H]2[C@H](O[C@@]1(C)OC)C(=O)C(C)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O6Si/c1-12-11-13(25-26(9,10)17(2,3)4)15-16(14(12)20)24-19(6,22-8)18(5,21-7)23-15/h11,13,15-16H,1-10H3/t13-,15-,16-,18-,19-/m1/s1
InChIKeyQKSBJLLXUCQKDN-IGIMTQTPSA-N
XLogP3.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]1(C)O[C@H]2[C@H](O[C@@]1(C)OC)C(=O)C(C)=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-2,3,6-trimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The InChIKey is QKSBJLLXUCQKDN-IGIMTQTPSA-N. The full InChI is InChI=1S/C19H34O6Si/c1-12-11-13(25-26(9,10)17(2,3)4)15-16(14(12)20)24-19(6,22-8)18(5,21-7)23-15/h11,13,15-16H,1-10H3/t13-,15-,16-,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.56 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-2,3,6-trimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is sourced from PubChem (CID 11303737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).