(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol

C19H36O7Si — CID 44597666

IUPAC(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(CO)=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O7Si/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/h10,13-16,20-21H,11H2,1-9H3/t13-,14+,15-,16-,18+,19+/m0/s1
InChIKeyYPCKNYZPYPHEAV-HDVFIIHRSA-N
MW404.58 g/mol
LogP2.18
Rot. Bonds5

About (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol

(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol (PubChem CID 44597666) has the molecular formula C19H36O7Si and a molecular weight of 404.58 g/mol. Its IUPAC name is (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
PubChem CID44597666
Molecular FormulaC19H36O7Si
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(CO)=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O7Si/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/h10,13-16,20-21H,11H2,1-9H3/t13-,14+,15-,16-,18+,19+/m0/s1
InChIKeyYPCKNYZPYPHEAV-HDVFIIHRSA-N
XLogP2.18
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The IUPAC name of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol (CID 44597666) is (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The canonical SMILES for (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(CO)=C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The InChIKey is YPCKNYZPYPHEAV-HDVFIIHRSA-N. The full InChI is InChI=1S/C19H36O7Si/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/h10,13-16,20-21H,11H2,1-9H3/t13-,14+,15-,16-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol has a molecular weight of 404.58 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 44597666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).