3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione

C18H26O7 — CID 89391719

IUPAC3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione
SMILESCOC(C1C(=O)OC(=O)C1C(C)(C)C)C1C(=O)OC(=O)C1C(C)(C)C
InChIInChI=1S/C18H26O7/c1-17(2,3)10-8(13(19)24-15(10)21)12(23-7)9-11(18(4,5)6)16(22)25-14(9)20/h8-12H,1-7H3
InChIKeyMZYIZBWITDPQGR-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.73
Rot. Bonds3

About 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione

3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione (PubChem CID 89391719) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione
PubChem CID89391719
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione
SMILESCOC(C1C(=O)OC(=O)C1C(C)(C)C)C1C(=O)OC(=O)C1C(C)(C)C
InChIInChI=1S/C18H26O7/c1-17(2,3)10-8(13(19)24-15(10)21)12(23-7)9-11(18(4,5)6)16(22)25-14(9)20/h8-12H,1-7H3
InChIKeyMZYIZBWITDPQGR-UHFFFAOYSA-N
XLogP1.73
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione?
The IUPAC name of 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione (CID 89391719) is 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione?
The canonical SMILES for 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione is COC(C1C(=O)OC(=O)C1C(C)(C)C)C1C(=O)OC(=O)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione?
The InChIKey is MZYIZBWITDPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-17(2,3)10-8(13(19)24-15(10)21)12(23-7)9-11(18(4,5)6)16(22)25-14(9)20/h8-12H,1-7H3.
What are the key properties of 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione?
3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione has a molecular weight of 354.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(4-tert-butyl-2,5-dioxooxolan-3-yl)-methoxymethyl]oxolane-2,5-dione is sourced from PubChem (CID 89391719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).