4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one

C18H22O8 — CID 57127731

IUPAC4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one
SMILESCC(C)(C)C1OC(=O)OC1C(O)OCC1OC(=O)OC1c1ccccc1
InChIInChI=1S/C18H22O8/c1-18(2,3)14-13(25-17(21)26-14)15(19)22-9-11-12(24-16(20)23-11)10-7-5-4-6-8-10/h4-8,11-15,19H,9H2,1-3H3
InChIKeyCAUODZCWTQRZBS-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.55
Rot. Bonds5

About 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one

4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one (PubChem CID 57127731) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one
PubChem CID57127731
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one
SMILESCC(C)(C)C1OC(=O)OC1C(O)OCC1OC(=O)OC1c1ccccc1
InChIInChI=1S/C18H22O8/c1-18(2,3)14-13(25-17(21)26-14)15(19)22-9-11-12(24-16(20)23-11)10-7-5-4-6-8-10/h4-8,11-15,19H,9H2,1-3H3
InChIKeyCAUODZCWTQRZBS-UHFFFAOYSA-N
XLogP2.55
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one?
The IUPAC name of 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one (CID 57127731) is 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one is CC(C)(C)C1OC(=O)OC1C(O)OCC1OC(=O)OC1c1ccccc1.
What is the InChIKey of 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one?
The InChIKey is CAUODZCWTQRZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-18(2,3)14-13(25-17(21)26-14)15(19)22-9-11-12(24-16(20)23-11)10-7-5-4-6-8-10/h4-8,11-15,19H,9H2,1-3H3.
What are the key properties of 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one?
4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one has a molecular weight of 366.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one is sourced from PubChem (CID 57127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).