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

C18H34O5Si — CID 12987025

IUPAC[(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H34O5Si/c1-16(2,3)24(8,9)23-14-12-10-11-13-15(14)22-18(5,20-7)17(4,19-6)21-13/h10,12-15H,11H2,1-9H3/t13-,14-,15+,17+,18+/m1/s1
InChIKeyDVPIKPGDPPIDGY-YONAWACDSA-N
MW358.55 g/mol
LogP3.85
Rot. Bonds4

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

[(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 12987025) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID12987025
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name[(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H34O5Si/c1-16(2,3)24(8,9)23-14-12-10-11-13-15(14)22-18(5,20-7)17(4,19-6)21-13/h10,12-15H,11H2,1-9H3/t13-,14-,15+,17+,18+/m1/s1
InChIKeyDVPIKPGDPPIDGY-YONAWACDSA-N
XLogP3.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane (CID 12987025) is [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane is CO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DVPIKPGDPPIDGY-YONAWACDSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-16(2,3)24(8,9)23-14-12-10-11-13-15(14)22-18(5,20-7)17(4,19-6)21-13/h10,12-15H,11H2,1-9H3/t13-,14-,15+,17+,18+/m1/s1.
What are the key properties of [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 358.55 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 12987025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).