2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol

C16H30O3Si — CID 18370005

IUPAC2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESCC1=C2OC(C)(C)OC2CC(C)(C)C1(O)C[Si](C)(C)C
InChIInChI=1S/C16H30O3Si/c1-11-13-12(18-15(4,5)19-13)9-14(2,3)16(11,17)10-20(6,7)8/h12,17H,9-10H2,1-8H3
InChIKeyHVWIBEUKIGHVLJ-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.91
Rot. Bonds2

About 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol

2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol (PubChem CID 18370005) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol
PubChem CID18370005
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESCC1=C2OC(C)(C)OC2CC(C)(C)C1(O)C[Si](C)(C)C
InChIInChI=1S/C16H30O3Si/c1-11-13-12(18-15(4,5)19-13)9-14(2,3)16(11,17)10-20(6,7)8/h12,17H,9-10H2,1-8H3
InChIKeyHVWIBEUKIGHVLJ-UHFFFAOYSA-N
XLogP3.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol?
The IUPAC name of 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol (CID 18370005) is 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol?
The canonical SMILES for 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol is CC1=C2OC(C)(C)OC2CC(C)(C)C1(O)C[Si](C)(C)C.
What is the InChIKey of 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol?
The InChIKey is HVWIBEUKIGHVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-11-13-12(18-15(4,5)19-13)9-14(2,3)16(11,17)10-20(6,7)8/h12,17H,9-10H2,1-8H3.
What are the key properties of 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol?
2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol has a molecular weight of 298.50 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethyl-5-(trimethylsilylmethyl)-7,7a-dihydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 18370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).