2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one

C16H28O6 — CID 560142

IUPAC2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one
SMILESCC(O)C12OC(C(C)(C)C)OC(=O)C1(C)OC(C(C)(C)C)O2
InChIInChI=1S/C16H28O6/c1-9(17)16-15(8,20-12(22-16)14(5,6)7)10(18)19-11(21-16)13(2,3)4/h9,11-12,17H,1-8H3
InChIKeyFUBCEEMBLYVHKN-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.19
Rot. Bonds1

About 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one

2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one (PubChem CID 560142) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one.

Molecular Properties

Compound Name2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one
PubChem CID560142
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one
SMILESCC(O)C12OC(C(C)(C)C)OC(=O)C1(C)OC(C(C)(C)C)O2
InChIInChI=1S/C16H28O6/c1-9(17)16-15(8,20-12(22-16)14(5,6)7)10(18)19-11(21-16)13(2,3)4/h9,11-12,17H,1-8H3
InChIKeyFUBCEEMBLYVHKN-UHFFFAOYSA-N
XLogP2.19
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one with MolForge

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Related Compounds

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2-C-Methyl-3,4-O-methylidene-D-arabinono-1,5-lactone
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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one?
The IUPAC name of 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one (CID 560142) is 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one.
What is the SMILES notation for 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one?
The canonical SMILES for 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one is CC(O)C12OC(C(C)(C)C)OC(=O)C1(C)OC(C(C)(C)C)O2.
What is the InChIKey of 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one?
The InChIKey is FUBCEEMBLYVHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-9(17)16-15(8,20-12(22-16)14(5,6)7)10(18)19-11(21-16)13(2,3)4/h9,11-12,17H,1-8H3.
What are the key properties of 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one?
2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one has a molecular weight of 316.39 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3a-(1-hydroxyethyl)-7a-methyl-[1,3]dioxolo[4,5-d][1,3]dioxin-7-one is sourced from PubChem (CID 560142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).